(S)-N-(5-Amino-1-Carboxypentyl)Iminodiacetic Acid Hydrate supplier

Name
(S)-N-(5-Amino-1-Carboxypentyl)Iminodiacetic Acid Hydrate
EINECS
CAS No. 113231-05-3
Article Data13
CAS DataBase
Density 1.389 g/cm³
Solubility
Melting Point 537.8 °C at 760 mmHg
Formula C₁₀H₁₈N₂O₆
Boiling Point 537.8oC at 760 mmHg
Molecular Weight 262.263
Flash Point 279 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms N-(5-Amino-1-carboxypentyl)iminodiacetic Acid;
PSA 141.16000
LogP -0.25990

Synthetic route

: 113231-04-2
Nα,Nα-bis(carboxymethyl)-Nε-(benzyloxycarbonyl)-L-lysine

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 12h;	79%
With sodium hydroxide; hydrogen; palladium on activated charcoal at 20℃; under 760 Torr; for 6h;	76%
With 10% Pd/C; hydrogen In methanol at 20℃; under 750.075 Torr; for 12h;	75%

: 205379-08-4
Nα,Nα-bis[(tert-butyloxycarbonyl)methyl]-L-lysine tert-butyl ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

Conditions

Conditions	Yield
With ethandithiol; chlorotriisopropylsilane; phenol; trifluoroacetic acid at 20℃; for 4h;
With ethandithiol; chlorotriisopropylsilane; phenol; trifluoroacetic acid In water at 20℃; for 4h;

: 1155-64-2
N6-[(benzyloxy)carbonyl]-L-lysine

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NaOH / H2O / 0 - 50 °C 2: H2 / Pd-on-charcoal / methanol; H2O / 2 h / 20 °C / 760.05 Torr View Scheme
Multi-step reaction with 2 steps 1: aq. NaOH / 14 h / 20 - 80 °C 2: H2 / Pd/C / aq. methanol / 7 h View Scheme
Multi-step reaction with 2 steps 1: 89 percent / aq. NaOH / 20 - 50 °C 2: 76 percent / aq. NaOH; H2 / 10 percent Pd/C / 6 h / 20 °C / 760 Torr View Scheme

: 205379-07-3
Nα,Nα-bis[(tert-butyloxycarbonyl)methyl]-Nε-benzyloxycarbonyl-L-lysine tert-butyl ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 94 percent / H2 / Pd/C / methanol / 6 h / 20 °C 2: phenol; triisopropylsilane; ethanedithiol / trifluoroacetic acid / H2O / 4 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: 94 percent / Pd/C; H2 / methanol / 6 h / 20 °C 2: PhOH; ethanedithiol; TIS / aq. TFA / 4 h / 20 °C View Scheme

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

: 121-44-8
triethylamine

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1.8C6H15N*C15H26N2O8

Conditions

Conditions	Yield
In tetrahydrofuran; water at 20℃; for 16h; Inert atmosphere;	100%

...Expand

: 67-56-1
methanol

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: Nα.Nα-bis(methoxycarbonyl methyl)-L-lysinate methyl ester dichlorohydride

Conditions

Conditions	Yield
With hydrogenchloride In water at 70℃; for 24h;	100%
With hydrogenchloride at 70℃; for 24h;	100%

: 39782-75-7
tetracosanoic acid N-hydroxysuccinimide ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1038738-85-0
2-(bis-carboxymethyl-amino)-6-tetracosanoylamino-hexanoic acid

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In water; N,N-dimethyl-formamide at 20℃; for 12h;	92%

: 1353990-68-7
carbonic acid 6-azido-hexyl ester 4-nitro-phenyl ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1374766-04-7
C17H29N5O8

Conditions

Conditions	Yield
With triethylamine In water; N,N-dimethyl-formamide for 16h; Inert atmosphere;	88.5%

: 501-53-1
benzyl chloroformate

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 113231-04-2
Nα,Nα-bis(carboxymethyl)-Nε-(benzyloxycarbonyl)-L-lysine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In diethyl ether; water at 20℃; Cooling with ice;	78%

: 146064-06-4
N-succinimidyl 10,12-pentacosadiynoic acid ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1108712-97-5
N(6)-pentacosa-10,12-diynoyl-N(2),N(2)-bis(carboxymethyl)lysine

Conditions

Conditions	Yield
With triethylamine In water; N,N-dimethyl-formamide at 20℃;	76%
With triethylamine In water; N,N-dimethyl-formamide at 20℃; for 12h;	6.3 g
With triethylamine In water; N,N-dimethyl-formamide	6.3 g
With triethylamine In water; N,N-dimethyl-formamide at 20℃; for 12h;	6.3 g

: 55750-62-4
3-maleimidopropionic acid N-hydroxysuccinimide ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 935666-21-0
C17H23N3O9

Conditions

Conditions	Yield
With water; sodium hydrogencarbonate In acetonitrile at 20℃;	76%

: 66990-32-7
10,12-pentacosanodiynoic acid

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1108712-97-5
N(6)-pentacosa-10,12-diynoyl-N(2),N(2)-bis(carboxymethyl)lysine

Conditions

Conditions	Yield
Stage #1: 10,12-pentacosanodiynoic acid With 1-hydroxy-pyrrolidine-2,5-dione; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide In dichloromethane at 20℃; for 12h; Inert atmosphere; Stage #2: N,N-bis(carboxymethyl)-L-lysine With triethylamine In water; N,N-dimethyl-formamide at 20℃; for 12h;	76%

: 2,5-dioxopyrrolidin-1-yl 2,2,6,6-tetramethyl-1-oxylpiperidine-4-carboxylate

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1294397-76-4
(S)-2,2'-([1-carboxy-5-(1-oxyl-2,2,6,6-tetramethylpiperidin-4-carboxamido)-pentyl]-azanediyl)-diacetic acid radical

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol; water; acetone at 20℃; for 17h; Inert atmosphere;	71%

: 920-46-7
Methacryloyl chloride

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: MANTA

Conditions

Conditions	Yield
With sodium hydroxide In water at 0 - 20℃; for 2h;	70%

: 59178-97-1
2,5-dioxopyrrolidin1-yl-11-methacrylamidoundecanoate

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 2,2'-(1-carboxy-5-(11-methacrylamidoundecanamido)pentylazanediyl)diacetic acid

Conditions

Conditions	Yield
With sodium carbonate In tetrahydrofuran; water at 0 - 20℃;	64%

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1338379-86-4
N(α),N(α)-bis(carboxymethyl)-L-azido-lysine hydrochloride

Conditions

Conditions	Yield
With imidazole-1-sulfonyl azide hydrochloride; copper(II) sulfate penta hydrate; potassium carbonate In water; acetonitrile at 20℃; Inert atmosphere;	64%

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

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 752200-93-4
2-[bis(carboxymethylamino)]-6-tert-butoxycarbonylaminohexanoic acid

Conditions

Conditions	Yield
With sodium hydrogencarbonate In water; acetonitrile at 20℃; for 24h;	64%

: 4781-83-3
2-iminothiolane hydrochloride

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1447926-92-2
C14H25N3O6S*ClH

Conditions

Conditions	Yield
Stage #1: 2-iminothiolane hydrochloride; N,N-bis(carboxymethyl)-L-lysine With sodium hydrogencarbonate In water at 72℃; for 15h; Stage #2: With hydrogenchloride In water pH=3;	64%

: C12H17NO4S2

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: N-[5-(1,2-dithiolan-3-ylpentanoylamino)-1-carboxypentyl]iminodiacetic acid

Conditions

Conditions	Yield
With triethylamine In water; N,N-dimethyl-formamide for 4h; Reflux;	62%

: 132178-37-1
2,5-dioxopyrrolidin-1-yl pent-4-ynoate

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1374766-03-6
C15H22N2O7

Conditions

Conditions	Yield
With triethylamine In water; N,N-dimethyl-formamide at 4℃; for 16h; Inert atmosphere;	52%

: 1456890-69-9
mono(1-phenyl-2-methoxycarbonyl-2-propenyl)glutaric acid N-hydroxy succinimide ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1456890-68-8
mono(1-phenyl-2-methoxycarbonyl-2-propenyl)glutaric acid 5S-carboxy-5-[bis(hydroxycarbonylmethyl)amino]pentylamide

Conditions

Conditions	Yield
With triethylamine In methanol at 0 - 20℃;	49%

: 1456890-65-5
mono(1-(4-prop-2-ynyloxy-phenyl)-2-methoxycarbonyl-2-propenyl)glutaric acid N-hydroxy succinimide ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1456890-66-6
mono(1-(4-prop-2-ynyloxyphenyl)-2-methoxycarbonyl-2-propenyl) glutaric acid (5S)-carboxy-5-[bis(hydroxycarbonylmethyl)amino]pentylamide

Conditions

Conditions	Yield
With triethylamine In methanol at 0 - 20℃;	36%
With triethylamine In tetrahydrofuran; methanol at 0 - 20℃;	36%

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1,4-bis[3'-(2,3,5,6-tetrafluorophenoxycarbonyl)propanoyl]diazacyclohexene

: 1,4-bis[5'-N,N-di(carboxymethyl)amino-5'-carboxypentylamino-3-oxopropanoyl]diazacyclohexane

Conditions

Conditions	Yield
With triethylamine In water; acetonitrile at 20℃; for 12h;	35%

: 6-carboxy-2',7'-dichlorofluorescein-3',6'-diacetate succinimidyl ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: N-[5-(bis-carboxymethylamino)-5-carboxypentyl]-2-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-terephtalamic acid

Conditions

Conditions	Yield
With triethylamine In water; acetonitrile at 20℃; for 12h;	33%

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1,4,7-tris[3'-(2,3,5,6-tetrafluorophenoxycarbonyl)propanoyl]triazacyclononane

: 1,4,7-tris[5'-N,N-di(carboxymethyl)amino-5'-carboxypentylamino-3-oxopropanoyl]triazacyclononane

Conditions

Conditions	Yield
With triethylamine In water; acetonitrile at 20℃;	32%

: C27H12Cl2N2O11

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: NTA-DCFDnp

Conditions

Conditions	Yield
Stage #1: C27H12Cl2N2O11 With 1-hydroxy-pyrrolidine-2,5-dione; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; Inert atmosphere; Stage #2: N,N-bis(carboxymethyl)-L-lysine With triethylamine In water; acetonitrile at 20℃; Inert atmosphere;	4%

: 221623-50-3
N-(S-acetyl-16-mercaptohexadecanoyloxy)-succinimide

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 681239-92-9
N-[Nα,Nα-bis(carboxymethyl)-L-lysine]-16-(acetylthio)hexadecanamide

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol; acetone for 30h;	0.264 g
Stage #1: N-(S-acetyl-16-mercaptohexadecanoyloxy)-succinimide; N,N-bis(carboxymethyl)-L-lysine With sodium hydrogencarbonate In ethanol; water; acetone at 20℃; for 43h; Inert atmosphere; Stage #2: With hydrogenchloride In water pH=3;	346 mg

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 12-acetylsulfanyl-dodecanoic acid 2,5-dioxo-pyrrolidin-1-yl ester

: 681239-93-0
N-[Nα,Nα-bis(carboxymethyl)-L-lysine]-12-(acetylthio)dodecanamide

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol; acetone for 30h;

: 92557-81-8
6-carboxyfluorescein N-hydroxysuccinimide ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: C31H28N2O12

Conditions

Conditions	Yield
at 25℃; Kinetics; Thermodynamic data;

: Oregon Green 488 carboxylic acid, succinimidyl ester, 6-isomer

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: N-[5-(bis-carboxymethyl-amino)-5-carboxy-pentyl]-2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-terephthalamic acid

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 2h;

(S)-N-(5-Amino-1-Carboxypentyl)Iminodiacetic Acid Hydrate Specification

The L-Lysine,N²,N²-bis(carboxymethyl)-, with the CAS registry number of 113231-05-3, is also known as N-(5-Amino-1-carboxypentyl)iminodiacetic Acid. Its molecular formula is C₁₀H₁₈N₂O₆ and molecular weight is 262.26. What's more, its systematic name is N²,N²-Bis(carboxymethyl)-D-lysine. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.

Physical properties about the L-Lysine,N²,N²-bis(carboxymethyl)- are: (1)ACD/LogP: -1.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.75; (4)ACD/LogD (pH 7.4): -5.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 85.38 Å²; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 60.28 cm³; (15)Molar Volume: 188.7 cm³; (16)Surface Tension: 70.7 dyne/cm; (17)Density: 1.389 g/cm³; (18)Flash Point: 279 °C; (19)Enthalpy of Vaporization: 89.12 kJ/mol; (20)Boiling Point: 537.8 °C at 760 mmHg; (21)Vapour Pressure: 5.41E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CN([C@@H](C(=O)O)CCCCN)CC(=O)O
(2) InChI: InChI=1/C10H18N2O6/c11-4-2-1-3-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18)/t7-/m1/s1
(3) InChIKey: SYFQYGMJENQVQT-SSDOTTSWBY

Product Name

(S)-N-(5-Amino-1-Carboxypentyl)Iminodiacetic Acid Hydrate

Synthetic route

(S)-N-(5-Amino-1-Carboxypentyl)Iminodiacetic Acid Hydrate Specification

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