2-(cyclopropylamino)pyridine-4-carboxylic acid

• ChemBase ID: 265386
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C(=O)(c1cc(NC2CC2)ncc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)NC1CC1
• InChI: InChI=1S/C9H10N2O2/c12-9(13)6-3-4-10-8(5-6)11-7-1-2-7/h3-5,7H,1-2H2,(H,10,11)(H,12,13)
• InChIKey: HGJAFYOGDLHMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(cyclopropylamino)pyridine-4-carboxylic acid
• Synonyms: 2-(cyclopropylamino)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11132002
• PubChem SID: 164321296
• PubChem CID: 28400034

CALCULATED PROPERTIES

• Acid pKa: 0.88694215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7590694
• LogD (pH = 7.4): -1.0645516
• Log P: -0.75327384
• Molar Refractivity: 48.8758 cm^3
• Polarizability: 17.727415 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%