1,2-Propanediol,3-[(1-methylethyl)amino]- supplier

Name
3-(ISOPROPYLAMINO)-1,2-PROPANEDIOL
EINECS 229-255-8
CAS No. 6452-57-9
Article Data10
CAS DataBase
Density 1.007 g/cm³
Solubility
Melting Point
Formula C₆H₁₅NO₂
Boiling Point 254.4 °C at 760 mmHg
Molecular Weight 133.191
Flash Point 118.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,2-Propanediol,3-(isopropylamino)- (8CI);1,2-Dihydroxy-3-isopropylaminopropane;3-Isopropylamino-1,2-propanediol;3-(Propan-2-ylamino)propane-1,2-diol;
PSA 52.49000
LogP -0.27150

Synthetic route

: 556-52-5
oxiranyl-methanol

: 75-31-0
isopropylamine

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

Conditions

Conditions	Yield
In ethanol for 3h; Ambient temperature;
In isopropyl alcohol 1.) 70 deg C, 1.5 h, 2.) RT, 15 h;
at 25℃;	53 g

: 51384-51-1
(RS)-metoprolol

A: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

B: 3-hydroxy-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzaldehyde

C: 1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

D: 2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]-N-(propan-2-yl)propanamide

E: 4-(2-methoxyethyl)phenyl 2-hydroxy-3-(propan-2-ylamino)propanoate

F: 1-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}-2-methoxyethane-1,2-diol

G: 29121-23-1
methyl (±)-2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetate

H: 110458-45-2
3-<4-(methylacetyl)phenoxy>-1-(isopropylamino)-2-propanol

Conditions

Conditions	Yield
With titanium(IV) oxide; oxygen pH=4 - 7; Kinetics; Reagent/catalyst; UV-irradiation;

...Expand

: 51384-51-1
(RS)-metoprolol

A: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

B: 1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

C: 2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]-N-(propan-2-yl)propanamide

D: 4-(2-methoxyethyl)phenyl 2-hydroxy-3-(propan-2-ylamino)propanoate

E: 1-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}-2-methoxyethane-1,2-diol

F: 29121-23-1
methyl (±)-2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetate

G: 110458-45-2
3-<4-(methylacetyl)phenoxy>-1-(isopropylamino)-2-propanol

Conditions

Conditions	Yield
With P25; dihydrogen peroxide; oxygen pH=5 - 7; Kinetics; Reagent/catalyst; UV-irradiation;

...Expand

: 525-66-6
propranolol

A: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

B: C16H19NO3

C: C16H21NO4

D: C16H23NO4

E: C16H21NO5

F: C16H23NO5

G: 84418-31-5
N-hydroxypropranolol

H: 88-99-3
benzene-1,2-dicarboxylic acid

Conditions

Conditions	Yield
With dihydrogen peroxide In aq. phosphate buffer at 20℃; Kinetics; Reagent/catalyst; UV-irradiation; Photolysis;

...Expand

: 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-2-propanol (2:1) dextro-tartrate salt

A: 41063-31-4
1-(isopropylamino)-2-propanol

B: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

C 1-N-Isopropylamino-2-propanon: 1-N-Isopropylamino-2-propanon

D 4-(3-Amino-2-hydroxy-propoxy)-phenol: 4-(3-Amino-2-hydroxy-propoxy)-phenol

E: 32136-81-5
alpha-methoxy-4-hydroxyacetophenone

F: C5H13NO2

G: C7H12O2

H: C6H15NO3

I: C10H9NO2

J: C13H17NO2

Conditions

Conditions	Yield
With 1at% Cu-doped TiO2 at 25℃; for 0.583333h; pH=Ca. 5.6; Reagent/catalyst; UV-irradiation;

...Expand

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 177034-57-0
4-(2-isopropoxy-ethoxymethyl)-phenol

: bisoprolol

Conditions

Conditions	Yield
With diamide In dichloromethane at 25℃; Solvent; Temperature; Inert atmosphere;	92%

: 28141-24-4
4-hydroxybenzoyl chloride

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 83231-21-4
4-Hydroxy-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;	62%

4'-isopropylaminomethyl-5-bromo-4,5,6,7-tetrahydrobenzothiazole-6-spiro-2'-[1,3]-dioxolane: 4'-isopropylaminomethyl-5-bromo-4,5,6,7-tetrahydrobenzothiazole-6-spiro-2'-[1,3]-dioxolane

aqueous 2.5N-sodium hydroxide: aqueous 2.5N-sodium hydroxide

: 6-oxo-5-bromo-4,5,6,7-tetrahydrobenzothiazole

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 55982-34-8
1-benzothiazol-6-yloxy-3-isopropylamino-propan-2-ol

Conditions

Conditions	Yield
With p-toluenesulfonic acid monohydrate In piperidine; toluene	57%

...Expand

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 90531-75-2
4-hydroxymethylbenzoyl chloride

: 83231-35-0
4-Hydroxymethyl-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;	6%

: 25054-53-9
3,4-(methylenedioxy)benzoyl chloride

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 90531-36-5
3-(isopropylamino)-2-hydroxypropyl 3,4-(methylenedioxy)benzoate

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 1486-50-6
4-(benzyloxy)benzoic acid chloride

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 90531-49-0
4-Benzyloxy-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 52542-42-4
2-allyloxybenzoyl chloride

: 83230-84-6
2-Allyloxy-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 54090-36-7
2-propoxybenzoyl chloride

: 83230-87-9
2-Propoxy-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 21563-72-4
3-Aminobenzoyl chloride

: 90531-44-5
3-Amino-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 83230-74-4
3-propoxy-benzoyl chloride

: 90531-42-3
3-Propoxy-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 90531-74-1
3-acetylaminobenzoyl chloride

: 83231-33-8
3-Acetylamino-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 83230-73-3
3-allyloxy-benzoyl chloride

: 90531-43-4
3-Allyloxy-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 403-43-0
4-fluorobenzoyl chloride

: 90531-46-7
4-Fluoro-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 609-65-4
o-chlorobenzoyl chloride

: 85515-32-8
3-(isopropylamino)-2-hydroxypropyl 2-chlorobenzoate

Conditions

Conditions	Yield
With pyridine; pyridine hydrochloride for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 6068-72-0
4-cyanobenzoyl chlorIde

: 90531-52-5
4-Cyano-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 100-52-7
benzaldehyde

: 54126-58-8
2-Phenyl-3-isopropyl-5-(hydroxymethyl)-oxazolidine

Conditions

Conditions	Yield
With benzoic acid In toluene for 3h; Heating;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 100-07-2
4-methoxy-benzoyl chloride

: 90531-48-9
4-Methoxy-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 122-04-3
4-nitro-benzoyl chloride

: 90531-51-4
4-Nitro-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 933-88-0
ortho-toluoyl chloride

: 90531-39-8
2-Methyl-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 16331-48-9
4-acetamidobenzoyl chloride

: 83231-45-2
4-Acetylamino-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 16106-38-0
4-aminobenzoyl chloride

: 90531-50-3
4-Amino-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 1711-07-5
3-fluorobenzoyl chloride

: 90531-40-1
3-Fluoro-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 393-52-2
2-Fluorobenzoyl chloride

: 90531-38-7
2-Fluoro-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 879-18-5
naphthalene-1-carbonic acid chloride

: 90531-53-6
Naphthalene-1-carboxylic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 121-90-4
m-nitrobenzoic acid chloride

: 90531-45-6
3-Nitro-benzoic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 2243-83-6
2-naphthaloyl chloride

: 90531-54-7
Naphthalene-2-carboxylic acid 2-hydroxy-3-isopropylamino-propyl ester

Conditions

Conditions	Yield
With pyridine In toluene for 2h; Ambient temperature;

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 85613-37-2
2-<4-<3-(isopropylamino)-2-hydroxypropoxy>phenyl>-4-(2-thienyl)imidazole

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: benzoic acid / toluene / 3 h / Heating 2: pyridine / 3 h / 25 °C 3: 1.) NaH / 1.) DMF, 60 deg C, 0.5 h, 2.) DMF, reflux, 16 h 4: 1 N HCl, NaOAc / 5 h / Ambient temperature View Scheme

: 6452-57-9
1,2-dihydroxy-3-isopropylaminopropane

: 3-Isopropyl-2-phenyl-5-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)-phenoxymethyl]-oxazolidine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: benzoic acid / toluene / 3 h / Heating 2: pyridine / 3 h / 25 °C 3: 1.) NaH / 1.) DMF, 60 deg C, 0.5 h, 2.) DMF, reflux, 16 h View Scheme

1,2-Propanediol,3-[(1-methylethyl)amino]- Specification

The 1,2-Propanediol,3-[(1-methylethyl)amino]-, with the CAS registry number 6452-57-9, is also known as 3-(Isopropylamino)-1,2-propanediol. Its EINECS number is 229-255-8. This chemical's molecular formula is C₆H₁₅NO₂ and molecular weight is 133.19. What's more, its systematic name is 3-(Propan-2-ylamino)propane-1,2-diol.

Physical properties of 1,2-Propanediol,3-[(1-methylethyl)amino]- are: (1)ACD/LogP: -0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.75; (4)ACD/LogD (pH 7.4): -2.74; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 21.7 Å²; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 36.42 cm³; (15)Molar Volume: 132.1 cm³; (16)Polarizability: 14.44×10^-24cm³; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.007 g/cm³; (19)Flash Point: 118.4 °C; (20)Enthalpy of Vaporization: 57.13 kJ/mol; (21)Boiling Point: 254.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00265 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)NCC(CO)O
(2)InChI: InChI=1S/C6H15NO2/c1-5(2)7-3-6(9)4-8/h5-9H,3-4H2,1-2H3
(3)InChIKey: YKBZGEJJKPNRSI-UHFFFAOYSA-N

Product Name

3-(ISOPROPYLAMINO)-1,2-PROPANEDIOL

Synthetic route

1,2-Propanediol,3-[(1-methylethyl)amino]- Specification

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