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

• ChemBase ID: 285119
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)([C@H]([NH3+])c1ccccc1)OCC.[Cl-]
• Canonical SMILES: CCOC(=O)[C@@H](c1ccccc1)[NH3+].[Cl-]
• InChI: InChI=1S/C10H13NO2.ClH/c1-2-13-10(12)9(11)8-6-4-3-5-7-8;/h3-7,9H,2,11H2,1H3;1H/t9-;/m1./s1
• InChIKey: FNNXQLSKQSVNLL-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-ethoxy-2-oxo-1-phenylethan-1-aminium chloride
• IUPAC Traditional name: (1R)-2-ethoxy-2-oxo-1-phenylethanaminium chloride
• Synonyms: (1R)-2-ethoxy-2-oxo-1-phenylethan-1-aminium chloride; (R)-(-)-alpha-Aminophenylacetic acid ethyl ester hydrochloride; H-D-Phg-OEt.HCl; D-(-)-2-Phenylglycine ethyl ester hydrochloride; D-(-)-α-苯甘氨酸乙酯.盐酸盐

Database IDs

• CAS Number: 17609-48-2
• EC Number: 241-581-2
• MDL Number: MFCD00052005
• Beilstein Number: 5775455
• PubChem SID: 180670650
• PubChem CID: 24212033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.07405288
• LogD (pH = 7.4): 1.2131984
• Log P: 1.2916559
• Molar Refractivity: 61.1718 cm^3
• Polarizability: 19.90908 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C; ca 190°C dec.
• Optical Rotation: -94 (c=1 in water)
• Hydrophobicity(logP): 1.306

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98+%