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

• ChemBase ID: 271616
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(C(=O)O)cnc(NC(C)C)cc1
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C9H12N2O2/c1-6(2)11-8-4-3-7(5-10-8)9(12)13/h3-6H,1-2H3,(H,10,11)(H,12,13)
• InChIKey: ORJYNQYULBKEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(propan-2-yl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(isopropylamino)pyridine-3-carboxylic acid
• Synonyms: 6-(propan-2-ylamino)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11131987
• PubChem SID: 164327526
• PubChem CID: 28400003

CALCULATED PROPERTIES

• Acid pKa: 1.978479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46311057
• LogD (pH = 7.4): -1.3032773
• Log P: -0.4244405
• Molar Refractivity: 50.832 cm^3
• Polarizability: 18.441788 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.162

Product Information

• Purity: 95%