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| CAS No.: | 131968-74-6 |
|---|---|
| Name: | (2R,3S)-3-phenylisoserine methyl ester |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C10H13NO3 |
| Molecular Weight: | 195.218 |
| Synonyms: | (2R,3S)-3-Phenylisoserine methyl ester;Methyl (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate; |
| EINECS: | 1806241-263-5 |
| Density: | 1.212 g/cm3 |
| Melting Point: | 87-88℃ |
| Boiling Point: | 343.025 °C at 760 mmHg |
| Flash Point: | 161.256 °C |
| PSA: | 72.55000 |
| LogP: | 0.92060 |
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Specification
The Benzenepropanoic acid, β-amino-α-hydroxy-, methyl ester, (aR,bS)-rel-, with the CAS registry number of 131968-74-6, is also known as (2R,3S)-3-Phenylisoserine methyl ester. Its molecular formula is C10H13NO3 and molecular weight is 195.21512. What's more, its systematic name is methyl (2R,3S)-3-Amino-2-hydroxy-3-phenylpropanoate.
Physical properties about the Benzenepropanoic acid, β-amino-α-hydroxy-, methyl ester, (aR,bS)-rel- are: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 72.55 Å2; (7)Index of Refraction: 1.557; (8)Molar Refractivity: 51.874 cm3; (9)Molar Volume: 161.055 cm3; (10)Surface Tension: 50.805 dyne/cm; (11)Density: 1.212 g/cm3; (12)Flash Point: 161.256 °C; (13)Enthalpy of Vaporization: 61.935 kJ/mol; (14)Boiling Point: 343.025 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)[C@H](O)[C@@H](N)c1ccccc1
(2) InChI: InChI=1/C10H13NO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9,12H,11H2,1H3/t8-,9+/m0/s1
(3) InChIKey: WZPZWAQKLOPJEL-DTWKUNHWBH