1-(4-methylpyridin-3-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 815071
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(CC1)(C(=O)O)c1cnccc1C
• Canonical SMILES: OC(=O)C1(CC1)c1cnccc1C
• InChI: InChI=1S/C10H11NO2/c1-7-2-5-11-6-8(7)10(3-4-10)9(12)13/h2,5-6H,3-4H2,1H3,(H,12,13)
• InChIKey: CCALOGXVTUKTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridin-3-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methylpyridin-3-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(4-methylpyridin-3-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060804-87-6

CALCULATED PROPERTIES

• Acid pKa: 3.813639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21132538
• LogD (pH = 7.4): -1.2220876
• Log P: 0.35514548
• Molar Refractivity: 47.5232 cm^3
• Polarizability: 18.349274 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%