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| CAS No.: | 2462-31-9 |
|---|---|
| Name: | Benzyl glycinate hydrochloride |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C9H11NO2.HCl |
| Molecular Weight: | 201.653 |
| Synonyms: | Glycine,benzyl ester, hydrochloride (6CI,7CI,8CI);Glycine, phenylmethyl ester,hydrochloride (9CI);Benzyl glycinate hydrochloride;Glycine benzyl estermonohydrochloride;H-Gly-OBzl·HCl; |
| Density: | 1.132 g/cm3 |
| Melting Point: | 138-140°C |
| Boiling Point: | 245.5 °C at 760 mmHg |
| Flash Point: | 110.3 °C |
| Appearance: | White to off-white powder |
| Safety: | 22-24/25 |
| PSA: | 52.32000 |
| LogP: | 2.19080 |
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Specification
The Glycine, phenylmethylester, hydrochloride (1:1), with the CAS registry number 2462-31-9, has the systematic name of 2-(benzyloxy)-2-oxoethanaminium chloride. It should be stored at -20°C, and it belongs to the following product categories: Amino Acid Derivatives; Glycine [Gly, G]; Amino hydrochloride. And the molecular formula of the chemical is C9H11NO2.HCl. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
The characteristics of Glycine, phenylmethylester, hydrochloride (1:1) are as followings: (1)ACD/LogP: 0.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.83; (4)ACD/LogD (pH 7.4): 0.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.75; (7)ACD/KOC (pH 5.5): 1.29; (8)ACD/KOC (pH 7.4): 43.93; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2 ; (13)Flash Point: 110.3 °C; (14)Enthalpy of Vaporization: 48.26 kJ/mol; (15)Boiling Point: 245.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0285 mmHg at 25°C.
Uses of Glycine, phenylmethylester, hydrochloride (1:1): It can react with chloro-oxo-acetic acid methyl ester to produce (methoxycarbonecarbonyl-amino)-acetic acid benzyl ester. This reaction will need reagent toluene. The reaction time is 4 hours with heating, and the yield is about 76%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Cl-].O=C(OCc1ccccc1)C[NH3+]
(2)InChI: InChI=1/C9H11NO2.ClH/c10-6-9(11)12-7-8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
(3)InChIKey: VLQHNAMRWPQWNK-UHFFFAOYAI