(1R)-2-methoxy-2-oxo-1-phenylethan-1-aminium chloride

• ChemBase ID: 302552
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: COC(=O)[C@@H](c1ccccc1)[NH3+].[Cl-]
• Canonical SMILES: COC(=O)[C@@H](c1ccccc1)[NH3+].[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: (1R)-2-methoxy-2-oxo-1-phenylethan-1-aminium chloride
• IUPAC Traditional name: (1R)-2-methoxy-2-oxo-1-phenylethanaminium chloride
• Synonyms: (R)-(-)-alpha-Aminophenylacetic acid methyl ester hydrochloride; H-D-Phg-OMe.HCl; D-(-)-2-Phenylglycine methyl ester hydrochloride; D-(-)-α-苯甘氨酸甲酯.盐酸盐

Database IDs

• CAS Number: 19883-41-1
• EC Number: 243-399-9
• MDL Number: MFCD00137487
• Beilstein Number: 3915654

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.28306168
• LogD (pH = 7.4): 0.85633576
• Log P: 0.9348479
• Molar Refractivity: 56.4232 cm^3
• Polarizability: 18.068611 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 190°C dec.
• Optical Rotation: -118 (c=1 in water)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%