Boc-3-Aminomethylbenzoic acid supplier

Name
Boc-3-Aminomethylbenzoic acid
EINECS 820-537-1
CAS No. 117445-22-4
Article Data9
CAS DataBase
Density 1.179 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₇NO₄
Boiling Point 434.594 °C at 760 mmHg
Molecular Weight 251.282
Flash Point 216.635 °C
Transport Information
Appearance white crystal powder
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-((N-tert-Butoxycarbonylamino)methyl)benzoicacid;3-Boc-aminomethylbenzoic acid;3-[(tert-Butoxycarbonylamino)methyl]benzoicacid;
PSA 75.63000
LogP 2.80040

Synthetic route

: 58632-95-4
2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

: 2393-20-6
3-aminomethylbenzoic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
With triethylamine	75%

: 2393-20-6
3-aminomethylbenzoic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
With di-tert-butyl dicarbonate; triethylamine In 1,4-dioxane; water	68%

: 58632-95-4
2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

: 876-03-9
3-(aminomethyl)benzoic acid hydrochloride

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
With triethylamine In water Ambient temperature;	64%

: 180863-55-2
methyl 3-(((tert-butoxycarbonyl)amino)methyl)benzoate

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
Stage #1: methyl 3-(((tert-butoxycarbonyl)amino)methyl)benzoate With water; lithium hydroxide In tetrahydrofuran at 25 - 50℃; for 4h; Stage #2: With acetic acid In ethyl acetate	44%
Stage #1: methyl 3-(((tert-butoxycarbonyl)amino)methyl)benzoate With water; lithium hydroxide In tetrahydrofuran at 50℃; for 4h; Stage #2: With acetic acid	44%

: 24424-99-5
di-tert-butyl dicarbonate

: 2393-20-6
3-aminomethylbenzoic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In 1,4-dioxane
With sodium hydrogencarbonate In 1,4-dioxane; water

: 1877-72-1
3-Cyanobenzoic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NH3 / Raney Ni / ethanol / 51714.8 Torr 2: aq. NaOH / dioxane View Scheme
Multi-step reaction with 2 steps 1: 64 percent / H2, conc. HCl / 10percent Pd/C / ethanol / 38 h 2: 64 percent / Et3N / H2O / Ambient temperature View Scheme
Multi-step reaction with 2 steps 1: 95 percent / hydrogen / Pd/C 2: 75 percent / triethylamine View Scheme

: 1877-72-1
3-Cyanobenzoic acid

: 24424-99-5
di-tert-butyl dicarbonate

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
palladium on carbon In ethanol

: 75-09-2
dichloromethane

: 1877-72-1
3-Cyanobenzoic acid

: 24424-99-5
di-tert-butyl dicarbonate

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
palladium In methanol; ethanol

...Expand

: 6515-58-8
3-bromomethylbenzoic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: thionyl chloride / 1 h / 25 °C / Reflux 2: N,N-dimethyl-formamide / 12 h / 85 °C 3: hydrazine hydrate / methanol / 4 h / 25 °C / Reflux 4: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 5: water; lithium hydroxide / tetrahydrofuran / 4 h / 25 - 50 °C View Scheme
Multi-step reaction with 5 steps 1: thionyl chloride / 1 h / 25 °C / Reflux 2: N,N-dimethyl-formamide / 12 h / 85 °C 3: hydrazine hydrate / methanol / 4 h / Reflux 4: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 5: water; lithium hydroxide / tetrahydrofuran / 4 h / 50 °C View Scheme

: 99-04-7
m-Toluic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: N-Bromosuccinimide / 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 3 h / 25 °C / Reflux 2: thionyl chloride / 1 h / 25 °C / Reflux 3: N,N-dimethyl-formamide / 12 h / 85 °C 4: hydrazine hydrate / methanol / 4 h / 25 °C / Reflux 5: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 6: water; lithium hydroxide / tetrahydrofuran / 4 h / 25 - 50 °C View Scheme
Multi-step reaction with 6 steps 1: N-Bromosuccinimide / 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 3 h / 25 °C / Reflux 2: thionyl chloride / 1 h / 25 °C / Reflux 3: N,N-dimethyl-formamide / 12 h / 85 °C 4: hydrazine hydrate / methanol / 4 h / Reflux 5: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 6: water; lithium hydroxide / tetrahydrofuran / 4 h / 50 °C View Scheme

Yield

Multi-step reaction with 6 steps
1: N-Bromosuccinimide / 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 3 h / 25 °C / Reflux
2: thionyl chloride / 1 h / 25 °C / Reflux
3: N,N-dimethyl-formamide / 12 h / 85 °C
4: hydrazine hydrate / methanol / 4 h / 25 °C / Reflux
5: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8
6: water; lithium hydroxide / tetrahydrofuran / 4 h / 25 - 50 °C
View Scheme

Multi-step reaction with 6 steps
1: N-Bromosuccinimide / 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 3 h / 25 °C / Reflux
2: thionyl chloride / 1 h / 25 °C / Reflux
3: N,N-dimethyl-formamide / 12 h / 85 °C
4: hydrazine hydrate / methanol / 4 h / Reflux
5: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8
6: water; lithium hydroxide / tetrahydrofuran / 4 h / 50 °C
View Scheme

: 1129-28-8
3-methoxycarbonylbenzyl bromide

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: N,N-dimethyl-formamide / 12 h / 85 °C 2: hydrazine hydrate / methanol / 4 h / 25 °C / Reflux 3: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 4: water; lithium hydroxide / tetrahydrofuran / 4 h / 25 - 50 °C View Scheme
Multi-step reaction with 4 steps 1: N,N-dimethyl-formamide / 12 h / 85 °C 2: hydrazine hydrate / methanol / 4 h / Reflux 3: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 4: water; lithium hydroxide / tetrahydrofuran / 4 h / 50 °C View Scheme

: 3-aminomethyl-benzoic acid methyl ester hydrochloride

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 2: water; lithium hydroxide / tetrahydrofuran / 4 h / 25 - 50 °C View Scheme
Multi-step reaction with 2 steps 1: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 2: water; lithium hydroxide / tetrahydrofuran / 4 h / 50 °C View Scheme

: 781632-38-0
3-(1, 3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid methyl ester

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: hydrazine hydrate / methanol / 4 h / 25 °C / Reflux 2: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 3: water; lithium hydroxide / tetrahydrofuran / 4 h / 25 - 50 °C View Scheme
Multi-step reaction with 3 steps 1: hydrazine hydrate / methanol / 4 h / Reflux 2: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 3: water; lithium hydroxide / tetrahydrofuran / 4 h / 50 °C View Scheme

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 76-05-1
trifluoroacetic acid

: 763110-30-1
3-(aminomethyl)benzoic acid trifluoroacetate

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 1h;	100%

: 55755-16-3
2-methylphenethylamine

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 736054-82-3
3-aminomethyl-N-(2-o-tolyl-ethyl)-benzamide

Conditions

Conditions	Yield
With benzotriazol-1-ol; 1,2-dichloro-ethane In ethyl acetate; N,N-dimethyl-formamide	93%

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 226070-69-5
1,1-dimethylethyl {[3-(hydroxymethyl)phenyl]methyl}carbamate

Conditions

Conditions	Yield
Stage #1: 3-(tert-butoxycarbonylamino-methyl)benzoic acid With 4-methyl-morpholine; isobutyl chloroformate In tetrahydrofuran at 0℃; for 0.166667h; Stage #2: With sodium tetrahydroborate In methanol for 0.5h;	93%
Stage #1: 3-(tert-butoxycarbonylamino-methyl)benzoic acid With dimethylsulfide borane complex In tetrahydrofuran at 25℃; for 2h; Stage #2: With ammonium chloride In tetrahydrofuran	86%
Stage #1: 3-(tert-butoxycarbonylamino-methyl)benzoic acid With dimethylsulfide borane complex In tetrahydrofuran at 25℃; for 2h; Cooling with ice; Stage #2: With ammonium chloride In tetrahydrofuran	86%
With dimethylsulfide borane complex In tetrahydrofuran at 20℃; for 24h; Inert atmosphere;	74%
With dimethyl sulfide borane In tetrahydrofuran at 20℃; for 3h;

: 17899-48-8
2-amino-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 1354555-45-5
[3-(5-methyl-4,5,6,7-tetrahydro-thiazolo[5,4-c]pyridin-2-ylcarbamoyl)-benzyl]-carbamic acid tert-butyl ester

Conditions

Conditions	Yield
With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃;	90%

: 1179959-12-6
N-(3,5-dichlorobenzyl)-1-(4-fluorophenyl)methanamine

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 1201663-62-8
tert-butyl 3-((3,5-dichlorobenzyl)(4-fluorobenzyl)carbamoyl)benzylcarbamate

Conditions

Conditions	Yield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 20h;	89%

: (E)-N-(4-(piperidin-4-yl)butyl)-3-(pyridin-3-yl)acrylamide bis-hydrochloride

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: tert-butyl (E)-(3-(4-(4-(3-(pyridin-3-yl)acrylamido)butyl)piperidine-1-carbonyl)benzyl)carbamate

Conditions

Conditions	Yield
With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 16h;	89%

: 100-39-0
benzyl bromide

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 3-(((tert-butoxycarbonyl)amino)methyl)benzoic acid benzyl ester

Conditions

Conditions	Yield
Stage #1: 3-(tert-butoxycarbonylamino-methyl)benzoic acid With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.333333h; Stage #2: benzyl bromide In N,N-dimethyl-formamide at 20℃; for 6h;	88%
With caesium carbonate In N,N-dimethyl-formamide

: 38032-13-2
(4-nitrophenyl)(phenyl)methanone oxime

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 153346-67-9
Boc-Mamb-Ox

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane Ambient temperature;	79%
With dmap; dicyclohexyl-carbodiimide	52%

: 124-40-3
dimethyl amine

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 3-(aminomethyl)-N,N-dimethylbenzamide hydrochloride

Conditions

Conditions	Yield
Stage #1: 3-(tert-butoxycarbonylamino-methyl)benzoic acid With 1,1'-carbonyldiimidazole In tetrahydrofuran for 3h; Stage #2: dimethyl amine In tetrahydrofuran at 60℃; for 16h;	77%

: 3592-81-2
N-propylcyclohexylamine

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 1174409-94-9
C22H34N2O3

Conditions

Conditions	Yield
Stage #1: 3-(tert-butoxycarbonylamino-methyl)benzoic acid With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 0.333333h; Stage #2: N-propylcyclohexylamine In N,N-dimethyl-formamide for 1h;	76%

: 847555-93-5, 847556-27-8, 847556-28-9
1,1-diphenyltetrahydro-1H-oxazolo[3,4-α]pyrazin-3(5H)-one

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 1,1-dimethylethyl[[3-[(tetrahydro-3-oxo-1,1-diphenyl-3H-oxazolo[3,4-a]pyrazin-7(1H)-yl)carbonyl]phenyl]methyl]carbamate

Conditions

Conditions	Yield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In acetonitrile at 20℃; for 15h;	75%

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 262863-45-6
5-amino-m-xylylenebis(phosphonic acid) tetramethyl ester

: 5-[3-(tert-butyloxycarbonylaminomethyl)benzoylamino]-m-xylylenebis(phosphonic acid) tetramethyl ester

Conditions

Conditions	Yield
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine In dichloromethane; ethyl acetate at 20℃; for 16h;	73%

: 6406-74-2
4-(dimethylaminomethyl)aniline

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 1038548-91-2
[3-(4-dimethylaminomethylphenylcarbamoyl)benzyl]carbamic acid tert-butyl ester

Conditions

Conditions	Yield
With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide	69%
Stage #1: 4-(dimethylaminomethyl)aniline; 3-(tert-butoxycarbonylamino-methyl)benzoic acid With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide for 48h; Stage #2: In dichloromethane

: 3634-89-7
N-(p-toluenesulfonyl)aziridine

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: C22H28N2O6S

Conditions

Conditions	Yield
With mesitylenecarboxylic acid; palladium diacetate; caesium carbonate at 50℃; for 24h; Sealed tube;	67%

: β-dihydronaltrexamine

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: tert-butyl (3-(((7R,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)carbamoyl)benzyl)carbamate

Conditions

Conditions	Yield
Stage #1: β-dihydronaltrexamine; 3-(tert-butoxycarbonylamino-methyl)benzoic acid With HATU In N,N-dimethyl-formamide at 20℃; for 0.0833333h; Inert atmosphere; Stage #2: With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 2h; Inert atmosphere;	66%

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 2,5-dioxopyrrolidin-1-yl 3-(((tert-butoxycarbonyl)amino)methyl)benzoate

Conditions

Conditions	Yield
With 1-hydroxy-pyrrolidine-2,5-dione; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide at 20℃; for 18h;	59%

: 7154-73-6
1-(2-aminoethyl)pyrrolidine

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 1028338-61-5
[3-(2-pyrrolidin-1-yl-ethylcarbamoyl)-benzyl]-carbamic acid tert-butyl ester

Conditions

Conditions	Yield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide at 20℃; for 15h;	58%

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 74-88-4
methyl iodide

: 155567-87-6
Nα-(tert-butyloxycarbonyl)-Nα-methyl-m-(aminomethyl)benzoic acid

Conditions

Conditions	Yield
With silver(l) oxide In N,N-dimethyl-formamide at 45℃; for 42h;	53%

: 5577-20-8
4-(1,3,2-dithiocycloarsenic-2-yl)aniline

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: (3-((4-(1,3,2-dithiaarsen-2-yl)phenyl)carbamoyl)benzyl)carbamic acid tert-butyl ester

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dichloromethane at 20℃; for 4h;	50%

: 952708-96-2
1-(3'-ethyl-6-fluorobiphenyl-2-yl)-5-methoxy-1-(piperidin-4-yl)pentan-1-ol

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 952709-15-8
tert-butyl 3-(4-(1-(3'-ethyl-6-fluorobiphenyl-2-yl)-1-hydroxy-5-methoxypentyl)piperidine-1-carbonyl)benzylcarbamate

Conditions

Conditions	Yield
With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 25℃; for 20h;	42%

: 4530-20-5
BOC-glycine

: 13836-37-8
Boc-Arg(Tos)-OH

: 73821-95-1
Boc-Asp(O-cyclohexyl)-OH

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: cyclo(Arg-Gly-Asp-Mamb)

Conditions

Conditions	Yield
solid-phase synthesis using p-nitrobenzophenone oxime resin; Yield given. Multistep reaction;

...Expand

: 4530-20-5
BOC-glycine

: 13836-37-8
Boc-Arg(Tos)-OH

: 73821-95-1
Boc-Asp(O-cyclohexyl)-OH

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: cyclo(Gly-Arg-Gly-Asp-Mamb)

Conditions

Conditions	Yield
solid-phase synthesis using p-nitrobenzophenone oxime resin; Yield given. Multistep reaction;

...Expand

: 4530-20-5
BOC-glycine

: 13836-37-8
Boc-Arg(Tos)-OH

: 73821-95-1
Boc-Asp(O-cyclohexyl)-OH

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: cyclo-[Arg-Gly-Asp-Gly-(3-Amb)]

Conditions

Conditions	Yield
solid-phase synthesis using p-nitrobenzophenone oxime resin; Yield given. Multistep reaction;

...Expand

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: 145149-55-9
3-{[(tert-butoxycarbonyl)amino]methyl}cyclohexanecarboxylic acid

Conditions

Conditions	Yield
With hydrogen; acetic acid; platinum(IV) oxide under 2585.7 Torr;

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

: C26H32N2O7

Conditions

Conditions	Yield
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane; N,N-dimethyl-formamide for 0.166667h;

Boc-3-Aminomethylbenzoic acid Specification

This chemical is called Benzoic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, and its systematic name is 3-{[(tert-butoxycarbonyl)amino]methyl}benzoic acid. With the molecular formula of C₁₃H₁₇NO₄, its molecular weight is 251.28. The CAS registry number of this chemical is 117445-22-4. Additionally, its product categories are Pharmacetical; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives.

Other characteristics of the Benzoic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]- can be summarised as followings: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): -0.33; (5)ACD/BCF (pH 5.5): 2.31; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.11; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 66.59 cm³; (15)Molar Volume: 213.1 cm³; (16)Polarizability: 26.4×10^-24cm³; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.178 g/cm³; (19)Flash Point: 216.6 °C; (20)Enthalpy of Vaporization: 72.81 kJ/mol; (21)Boiling Point: 434.6 °C at 760 mmHg; (22)Vapour Pressure: 2.53E-08 mmHg at 25°C.

Production method of this chemical: The Benzoic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]- could be obtained by the reactants of BOC-on and 3-aminomethyl-benzoic acid. This reaction needs the reagent of triethylamine. The yield is 75 %.

Uses of this chemical: The Benzoic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]- could react with 4-nitrobenzophenone oxime, and obtain the Boc-Mamb-Ox. This reaction needs the reagent of DCC, DMAP. The yield is 52 %.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC(C)(C)C)NCc1cc(ccc1)C(=O)O
2.InChI: InChI=1/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-5-4-6-10(7-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
3.InChIKey: MQNHKLMHRZYTBZ-UHFFFAOYAY

Product Name

Boc-3-Aminomethylbenzoic acid

Synthetic route

Boc-3-Aminomethylbenzoic acid Specification

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