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CAS No.: | 132201-32-2 |
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Name: | (2R,3S)-3-Phenylisoserine hydrochloride |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C9H12ClNO3 |
Molecular Weight: | 217.652 |
Synonyms: | Benzenepropanoicacid, b-amino-a-hydroxy-, hydrochloride, (aR,bS)- (9CI);Benzenepropanoic acid, b-amino-a-hydroxy-, hydrochloride,[R-(R*,S*)]-;(2R,3S)-3-Phenylisoserine hydrochloride; |
EINECS: | 603-555-2 |
Melting Point: | 222-224 ºC (dec.) |
Boiling Point: | 400.3oC at 760 mmHg |
Flash Point: | 195.9oC |
PSA: | 83.55000 |
LogP: | 1.63420 |
(3R,4S)-3-hydroxy-4-phenylazetidin-2-one
(2R,3S)-3-phenylisoserine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride for 12h; Heating; | 100% |
With hydrogenchloride at 25℃; for 3h; |
3-Triisopropylsilyloxy-4-phenylazetidin-2-one
(2R,3S)-3-phenylisoserine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride at 25℃; for 3h; | 100% |
Multi-step reaction with 2 steps 1: 81 percent / tetra-n-butylammonium fluoride / tetrahydrofuran / 0.42 h / Ambient temperature 2: 6N hydrochloric acid / 3 h / 25 °C View Scheme |
(2R,3S)-3-Amino-2-(tert-butyl-dimethyl-silanyloxy)-3-phenyl-propionic acid isopropyl ester
(2R,3S)-3-phenylisoserine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride Heating; | 100% |
(3R,4S)-3-triisopropylsilyloxy-4-phenylazetidin-2-one
(2R,3S)-3-phenylisoserine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride at 25℃; for 5h; | 98% |
Multi-step reaction with 2 steps 1: 97 percent / tetra-n-butylammonium fluoride / tetrahydrofuran / Ambient temperature 2: 100 percent / 6 N HCl / 12 h / Heating View Scheme |
(2R,3S)-3-phenylisoserine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride; water for 5h; Reflux; | 95% |
methyl (2R,3S)-2,3-dihydroxy-3-phenylpropanoate
(2R,3S)-3-phenylisoserine hydrochloride
Conditions | Yield |
---|---|
Stage #1: methyl (2R,3S)-2,3-dihydroxy-3-phenylpropanoate With sulfuric acid; acetonitrile at -10 - 20℃; Stage #2: With hydrogenchloride Heating; | 86% |
Multi-step reaction with 5 steps 1: p-TsOH / CH2Cl2 / 5 h / Ambient temperature 2: AcBr / CH2Cl2 / 2 h / -15 °C 3: NaN3 / dimethylformamide / 50 °C 4: H2 / 10percent Pd/C / methanol / 48 h / 760 Torr / Ambient temperature 5: 10percent aq. HCl / 2 h / Heating View Scheme |
Methyl N-acetyl-3-phenylisoserine
(2R,3S)-3-phenylisoserine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride for 2h; Heating; |
(2R,3S)-3-acetylamino-2-hydroxy-3-phenylpropanoic acid isopropyl ester
(2R,3S)-3-phenylisoserine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride at 100℃; for 4h; Yield given; | |
With hydrogenchloride In water for 4h; Heating; |
(2R,3S)-2,3-dihydroxy-3-phenyl-propionic acid
A
(2R,3S)-3-phenylisoserine hydrochloride
Conditions | Yield |
---|---|
Stage #1: (2R,3S)-2,3-dihydroxy-3-phenyl-propionic acid With sulfuric acid; acetonitrile at -10 - 20℃; for 2h; Stage #2: With hydrogenchloride for 2h; Heating; |
(E)-isopropyl cinnamate
(2R,3S)-3-phenylisoserine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 81 percent / K2OsO2(OH)4; (DHQ)2-PHAL; LiOH 2: HCl / H2O / 4 h / Heating View Scheme | |
Multi-step reaction with 2 steps 1: 81 percent / (DHQ)2PHAL, aq. LiOH, K22(OH)4> / 2-methyl-propan-2-ol / 20 h / 4 °C 2: 10percent aq. HCl / 4 h / 100 °C View Scheme |
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The CAS registry number of (2R,3S)-3-Phenylisoserine hydrochloride is 132201-32-2. It is also called Benzenepropanoic acid, b-amino-a-hydroxy-,hydrochloride (1:1), (aR,bS)-. The IUPAC name is 3-amino-2-hydroxy-3-phenylpropanoic acid hydrochloride (1:1). In addition, the molecula formula is C9H12ClNO3 and the molecular weight is 217.6495. It should be stored in a cool environment.
Physical properties about this chemical are: (1)ACD/LogP: 0.95; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 83.55 Å2 ; (11)Flash Point: 208.5 °C; (12)Enthalpy of Vaporization: 71.17 kJ/mol; (13)Boiling Point: 421.1 °C at 760 mmHg; (14)Vapour Pressure: 7.63E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.NC(C(O)C(O)=O)c1ccccc1
(2)InChI: InChI=1/C9H11NO3.ClH/c10-7(8(11)9(12)13)6-4-2-1-3-5-6;/h1-5,7-8,11H,10H2,(H,12,13);1H
(3)InChIKey: OTJZSGZNPDLQAJ-UHFFFAOYAA