2-amino-2-(pyridin-3-yl)acetic acid hydrochloride

• ChemBase ID: 813190
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: Cl.C(C(=O)O)(c1cnccc1)N
• Canonical SMILES: OC(=O)C(c1cccnc1)N.Cl
• InChI: InChI=1S/C7H8N2O2.ClH/c8-6(7(10)11)5-2-1-3-9-4-5;/h1-4,6H,8H2,(H,10,11);1H
• InChIKey: YVCGWQPYKBPVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(pyridin-3-yl)acetic acid hydrochloride
• IUPAC Traditional name: amino(pyridin-3-yl)acetic acid hydrochloride
• Synonyms: AMINO-PYRIDIN-3-YL-ACETIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 891789-91-6

CALCULATED PROPERTIES

• Acid pKa: 1.4429586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.69299
• LogD (pH = 7.4): -2.7191427
• Log P: -2.6923592
• Molar Refractivity: 38.2044 cm^3
• Polarizability: 15.170512 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%