6-aminopyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 812833
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: Cl.OC(=O)c1ccc(nc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)O.Cl
• InChI: InChI=1S/C6H6N2O2.ClH/c7-5-2-1-4(3-8-5)6(9)10;/h1-3H,(H2,7,8)(H,9,10);1H
• InChIKey: KPOMCBXVDGLPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-aminopyridine-3-carboxylic acid hydrochloride
• Synonyms: 6-AMINONICOTINIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 5336-87-8

CALCULATED PROPERTIES

• Acid pKa: 1.9788471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5391711
• LogD (pH = 7.4): -2.2224789
• Log P: -1.5144106
• Molar Refractivity: 36.1712 cm^3
• Polarizability: 12.958356 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%