2-amino-2-[6-(4-chlorophenyl)pyridin-3-yl]acetic acid hydrochloride

• ChemBase ID: 809007
• Molecular Formular: C13H12Cl2N2O2
• Molecular Mass: 299.15258
• Monoisotopic Mass: 298.02758299
• SMILES: Cl.C(C(=O)O)(c1cnc(cc1)c1ccc(cc1)Cl)N
• Canonical SMILES: OC(=O)C(c1ccc(nc1)c1ccc(cc1)Cl)N.Cl
• InChI: InChI=1S/C13H11ClN2O2.ClH/c14-10-4-1-8(2-5-10)11-6-3-9(7-16-11)12(15)13(17)18;/h1-7,12H,15H2,(H,17,18);1H
• InChIKey: WGOLXZAVFNJFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[6-(4-chlorophenyl)pyridin-3-yl]acetic acid hydrochloride
• IUPAC Traditional name: amino[6-(4-chlorophenyl)pyridin-3-yl]acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(6-(4-CHLOROPHENYL)PYRIDIN-3-YL)ACETIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 1137666-85-3

CALCULATED PROPERTIES

• Acid pKa: 1.6607673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.053707384
• LogD (pH = 7.4): -0.08085662
• Log P: -0.054135773
• Molar Refractivity: 67.7734 cm^3
• Polarizability: 27.951717 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%