2-[(propan-2-yl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 49353
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(c1cc(ncc1)NC(C)C)O
• Canonical SMILES: CC(Nc1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C9H12N2O2/c1-6(2)11-8-5-7(9(12)13)3-4-10-8/h3-6H,1-2H3,(H,10,11)(H,12,13)
• InChIKey: RDXOHTUCDYEDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(isopropylamino)pyridine-4-carboxylic acid
• Synonyms: 2-(Isopropylamino)isonicotinic acid

Database IDs

• CAS Number: 77314-51-3
• MDL Number: MFCD11131982
• PubChem SID: 162054116
• PubChem CID: 13500881

CALCULATED PROPERTIES

• Acid pKa: 0.8867499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45143452
• LogD (pH = 7.4): -0.7541887
• Log P: -0.44570965
• Molar Refractivity: 50.832 cm^3
• Polarizability: 18.442701 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false