6-(cyclopropylamino)pyridine-3-carboxylic acid

• ChemBase ID: 261427
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(C(=O)O)cnc(NC2CC2)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)NC1CC1
• InChI: InChI=1S/C9H10N2O2/c12-9(13)6-1-4-8(10-5-6)11-7-2-3-7/h1,4-5,7H,2-3H2,(H,10,11)(H,12,13)
• InChIKey: BJWSFKCKOOIPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(cyclopropylamino)pyridine-3-carboxylic acid
• Synonyms: 6-(cyclopropylamino)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11132008
• PubChem SID: 164317337
• PubChem CID: 28400038

CALCULATED PROPERTIES

• Acid pKa: 1.9784702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77090317
• LogD (pH = 7.4): -1.6149982
• Log P: -0.731793
• Molar Refractivity: 48.8758 cm^3
• Polarizability: 17.726511 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%