2-[(butan-2-yl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 49430
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(c(C(=O)O)cccn1)NC(CC)C
• Canonical SMILES: CCC(Nc1ncccc1C(=O)O)C
• InChI: InChI=1S/C10H14N2O2/c1-3-7(2)12-9-8(10(13)14)5-4-6-11-9/h4-7H,3H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: JOLIDJBLKCREBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(butan-2-yl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(sec-butylamino)pyridine-3-carboxylic acid
• Synonyms: 2-(sec-Butylamino)nicotinic acid

Database IDs

• MDL Number: MFCD11132001
• PubChem SID: 162054193
• PubChem CID: 43176708

CALCULATED PROPERTIES

• Acid pKa: 2.4962592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7514884
• LogD (pH = 7.4): 0.034095194
• Log P: 0.76921856
• Molar Refractivity: 55.356 cm^3
• Polarizability: 20.277452 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false