6-cyanopyridine-2-carboxylic acid

• ChemBase ID: 288660
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: OC(=O)c1nc(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C7H4N2O2/c8-4-5-2-1-3-6(9-5)7(10)11/h1-3H,(H,10,11)
• InChIKey: NDFGHOYJWGPBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyanopyridine-2-carboxylic acid
• IUPAC Traditional name: 6-cyanopyridine-2-carboxylic acid
• Synonyms: 6-Cyanopyridine-2-carboxylic acid

Database IDs

• CAS Number: 872602-74-9
• MDL Number: MFCD10574696
• PubChem SID: 180674191
• PubChem CID: 21253039

CALCULATED PROPERTIES

• Acid pKa: 3.58434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8718158
• LogD (pH = 7.4): -2.308292
• Log P: 1.0409532
• Molar Refractivity: 36.1349 cm^3
• Polarizability: 13.666832 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%