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Name	1,2-Propanediol,3-[(1-methylethyl)amino]-	EINECS	229-255-8
CAS No.	6452-57-9	Density	1.007 g/cm³
PSA	52.49000	LogP	-0.27150
Solubility	N/A	Melting Point	N/A
Formula	C₆H₁₅NO₂	Boiling Point	254.4 °C at 760 mmHg
Molecular Weight	133.191	Flash Point	118.4 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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;	Article Data	10

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

: 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;

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

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