methyl (2S)-2-amino-2-phenylacetate hydrochloride

• ChemBase ID: 146481
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: COC(=O)[C@H](c1ccccc1)N.Cl
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)N.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-12-9(11)8(10)7-5-3-2-4-6-7;/h2-6,8H,10H2,1H3;1H/t8-;/m0./s1
• InChIKey: DTHMTBUWTGVEFG-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-2-phenylacetate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-2-phenylacetate hydrochloride
• Synonyms: (S)-Methyl 2-amino-2-phenylacetate hydrochloride; (S)-(+)-2-Phenylglycine methyl ester hydrochloride; (S)-(+)-2-苯甘氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 15028-39-4
• MDL Number: MFCD00077158
• PubChem SID: 162240677; 24858682
• PubChem CID: 11217910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28306168
• LogD (pH = 7.4): 0.85633576
• Log P: 0.9348479
• Molar Refractivity: 45.1304 cm^3
• Polarizability: 18.136875 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +120°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5CH(NH2)CO2CH3·HCl

DETAILS

Sigma Aldrich - 308676

Packaging
10, 50 g in glass bottle