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

• ChemBase ID: 809006
• Molecular Formular: C13H12BrClN2O2
• Molecular Mass: 343.60358
• Monoisotopic Mass: 341.97706731
• SMILES: Cl.C(C(=O)O)(c1cnc(cc1)c1ccc(cc1)Br)N
• Canonical SMILES: OC(=O)C(c1ccc(nc1)c1ccc(cc1)Br)N.Cl
• InChI: InChI=1S/C13H11BrN2O2.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: BLLOJNCBQVWIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 1.6972853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11114768
• LogD (pH = 7.4): 0.083986975
• Log P: 0.11071999
• Molar Refractivity: 70.5914 cm^3
• Polarizability: 28.808716 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%