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| CAS No.: | 5445-44-3 |
|---|---|
| Name: | O-BENZYL-DL-SERINE |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C10H13NO3 |
| Molecular Weight: | 195.218 |
| Synonyms: | Alanine,3-(benzyloxy)-, DL- (8CI);DL-Serine, O-(phenylmethyl)-;Alanine,3-(phenylmethoxy)-;Benzyl-DL-serine;NSC 22028; |
| EINECS: | 226-650-7 |
| Density: | 1.217 g/cm3 |
| Melting Point: | ~227 °C (dec.) |
| Boiling Point: | 359.1 °C at 760 mmHg |
| Flash Point: | 170.9 °C |
| Solubility: | Insoluble in water. |
| Safety: | 24/25 |
| PSA: | 72.55000 |
| LogP: | 1.31540 |
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Specification
The Serine,O-(phenylmethyl)-, with the CAS registry number 5445-44-3, is also known as 2-Amino-3-(benzyloxy)propanoic acid. Its EINECS registry number is 226-650-7. This chemical's molecular formula is C10H13NO3 and molecular weight is 195.2151. Its systematic name is called O-benzylserine.
Physical properties of Serine,O-(phenylmethyl)-: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.78; (4)ACD/LogD (pH 7.4): -0.8; (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: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.56; (13)Molar Refractivity: 51.87 cm3; (14)Molar Volume: 160.3 cm3; (15)Surface Tension: 52.4 dyne/cm; (16)Density: 1.217 g/cm3; (17)Flash Point: 170.9 °C; (18)Enthalpy of Vaporization: 63.8 kJ/mol; (19)Boiling Point: 359.1 °C at 760 mmHg; (20)Vapour Pressure: 8.83E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-azido-3-benzyloxy-propionic acid benzyl ester. This reaction will need reagent H2 and solvent ethanol. The reaction time is 8 hours. The yield is about 79%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(N)COCc1ccccc1
(2)InChI: InChI=1/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
(3)InChIKey: IDGQXGPQOGUGIX-UHFFFAOYAV