2-(pyridin-4-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 265172
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(C(C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1ccncc1
• InChI: InChI=1S/C9H9NO2/c11-9(12)8-5-7(8)6-1-3-10-4-2-6/h1-4,7-8H,5H2,(H,11,12)
• InChIKey: YFOFMIZNXREQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-4-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(pyridin-4-yl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11934489
• PubChem SID: 164321082
• PubChem CID: 43810285

CALCULATED PROPERTIES

• Acid pKa: 3.8277814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7252805
• LogD (pH = 7.4): -2.312448
• Log P: -0.21189676
• Molar Refractivity: 42.5296 cm^3
• Polarizability: 16.592197 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 0.451

Product Information

• Purity: 95%