pyridine-2-carboxylic acid hydrochloride

• ChemBase ID: 110887
• Molecular Formular: C6H6ClNO2
• Molecular Mass: 159.57034
• Monoisotopic Mass: 159.00870612
• SMILES: Cl.OC(=O)c1ccccn1
• Canonical SMILES: OC(=O)c1ccccn1.Cl
• InChI: InChI=1S/C6H5NO2.ClH/c8-6(9)5-3-1-2-4-7-5;/h1-4H,(H,8,9);1H
• InChIKey: HFAFXVOPGDBAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: picolinic acid hydrochloride
• Synonyms: Picolinic acid hydrochloride; α-PICOLINIC ACID HYDROCHLORIDE; 2-PICOLINIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 636-80-6
• EC Number: 211-266-4
• MDL Number: MFCD00006293
• PubChem SID: 162103060
• PubChem CID: 71559

CALCULATED PROPERTIES

• Acid pKa: 0.99192774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95603275
• LogD (pH = 7.4): -2.3328586
• Log P: -0.6724588
• Molar Refractivity: 30.7853 cm^3
• Polarizability: 11.798748 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22-43
• Safety Statements: S:24-28-36

Product Information

• Purity: 95+%