2-amino-2-(2-chlorophenyl)acetic acid hydrochloride

• ChemBase ID: 811723
• Molecular Formular: C8H9Cl2NO2
• Molecular Mass: 222.06856
• Monoisotopic Mass: 221.00103389
• SMILES: Cl.C(C(=O)O)(c1c(cccc1)Cl)N
• Canonical SMILES: OC(=O)C(c1ccccc1Cl)N.Cl
• InChI: InChI=1S/C8H8ClNO2.ClH/c9-6-4-2-1-3-5(6)7(10)8(11)12;/h1-4,7H,10H2,(H,11,12);1H
• InChIKey: GXBCSCVVIBVDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-chlorophenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(2-chlorophenyl)acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(2-CHLOROPHENYL)ACETIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 141196-64-7

CALCULATED PROPERTIES

• Acid pKa: 1.5715727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8692282
• LogD (pH = 7.4): -0.89468056
• Log P: -0.8690904
• Molar Refractivity: 45.1661 cm^3
• Polarizability: 17.954245 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%