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

• ChemBase ID: 49354
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(c(C(=O)O)cccn1)NC(C)C
• Canonical SMILES: CC(Nc1ncccc1C(=O)O)C
• InChI: InChI=1S/C9H12N2O2/c1-6(2)11-8-7(9(12)13)4-3-5-10-8/h3-6H,1-2H3,(H,10,11)(H,12,13)
• InChIKey: JCVLLXCQDAXHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(isopropylamino)pyridine-3-carboxylic acid
• Synonyms: 2-(propan-2-ylamino)pyridine-3-carboxylic acid; 2-(Isopropylamino)nicotinic acid; 2-ISOPROPYLAMINO-NICOTINIC ACID

Database IDs

• CAS Number: 885275-12-7
• MDL Number: MFCD04115113
• PubChem SID: 162054117
• PubChem CID: 14739441

CALCULATED PROPERTIES

• Acid pKa: 2.497342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22888528
• LogD (pH = 7.4): -0.48664302
• Log P: 0.24651772
• Molar Refractivity: 50.832 cm^3
• Polarizability: 18.44356 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.792

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%