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

• ChemBase ID: 70024
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)([C@@H](c1ccccc1)N)OC.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-;/m1./s1
• InChIKey: DTHMTBUWTGVEFG-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-2-phenylacetate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-2-phenylacetate hydrochloride
• Synonyms: (R)-(-)-2-Phenylglycine methyl ester hydrochloride; H-D-Phg-OMe.HCl; (R)-(-)-2-苯甘氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 19883-41-1
• EC Number: 243-399-9
• MDL Number: MFCD00137487
• PubChem SID: 162035749; 24858635
• PubChem CID: 12247453

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: 189-191 °C(lit.)
• Optical Rotation: [α]20/D -118°, c = 1 in H2O

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36/37
• TSCA Listed: false
• 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%; 95+%
• Linear Formula: C6H5CH(NH2)CO2CH3·HCl

DETAILS

Sigma Aldrich - 307882

Packaging
25, 100 g in glass bottle