6-(cyanomethyl)pyridine-2-carboxylic acid

• ChemBase ID: 802126
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1c(cccc1CC#N)C(=O)O
• Canonical SMILES: N#CCc1cccc(n1)C(=O)O
• InChI: InChI=1S/C8H6N2O2/c9-5-4-6-2-1-3-7(10-6)8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: OHCPKZWRMPEWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyanomethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(cyanomethyl)pyridine-2-carboxylic acid
• Synonyms: 6-(CYANOMETHYL)-2-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 312325-75-0

CALCULATED PROPERTIES

• Acid pKa: 0.92333984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0034297
• LogD (pH = 7.4): -2.44224
• Log P: -0.063427374
• Molar Refractivity: 40.7002 cm^3
• Polarizability: 15.342517 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%