methyl 2-amino-2-phenylacetate hydrochloride

• ChemBase ID: 266480
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)(C(c1ccccc1)N)OC.Cl
• Canonical SMILES: COC(=O)C(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
• InChIKey: DTHMTBUWTGVEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-phenylacetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-phenylacetate hydrochloride
• Synonyms: methyl 2-amino-2-phenylacetate hydrochloride

Database IDs

• CAS Number: 15028-40-7
• MDL Number: MFCD00077158; MFCD01436195
• PubChem SID: 164322390
• PubChem CID: 12247454

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
• Hydrophobicity(logP): 0.777

Product Information

• Purity: 95%; 95+%