1-(6-aminopyridin-3-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 814924
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C1(CC1)(C(=O)O)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C1(CC1)C(=O)O
• InChI: InChI=1S/C9H10N2O2/c10-7-2-1-6(5-11-7)9(3-4-9)8(12)13/h1-2,5H,3-4H2,(H2,10,11)(H,12,13)
• InChIKey: XFYAKZJUFOZTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyridin-3-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(6-aminopyridin-3-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(6-aminopyridin-3-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060801-30-0

CALCULATED PROPERTIES

• Acid pKa: 3.747992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9159332
• LogD (pH = 7.4): -1.7183605
• Log P: -0.8851771
• Molar Refractivity: 47.4959 cm^3
• Polarizability: 17.748848 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%