5-cyano-6-methylpyridine-2-carboxylic acid

• ChemBase ID: 256016
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1c(C(=O)O)ccc(c1C)C#N
• Canonical SMILES: N#Cc1ccc(nc1C)C(=O)O
• InChI: InChI=1S/C8H6N2O2/c1-5-6(4-9)2-3-7(10-5)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: VOHKZRJTZQWLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-6-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-cyano-6-methylpyridine-2-carboxylic acid
• Synonyms: 5-cyano-6-methylpyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD10686719
• PubChem SID: 164311926
• PubChem CID: 25312628

CALCULATED PROPERTIES

• Acid pKa: 3.3105354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4760687
• LogD (pH = 7.4): -2.6560707
• Log P: 0.786473
• Molar Refractivity: 41.0984 cm^3
• Polarizability: 15.41492 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%