2-(pyridin-3-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 264845
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(C(C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1cccnc1
• InChI: InChI=1S/C9H9NO2/c11-9(12)8-4-7(8)6-2-1-3-10-5-6/h1-3,5,7-8H,4H2,(H,11,12)
• InChIKey: RMVMPLYFCJXMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-3-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(pyridin-3-yl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11934488
• PubChem SID: 164320755
• PubChem CID: 21901282

CALCULATED PROPERTIES

• Acid pKa: 3.8159347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75385046
• LogD (pH = 7.4): -2.3496106
• Log P: -0.17492744
• Molar Refractivity: 42.5296 cm^3
• Polarizability: 16.59237 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.451

Product Information

• Purity: 95%