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

• ChemBase ID: 814704
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(CC1)(C(=O)O)c1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)C1(CC1)C(=O)O
• InChI: InChI=1S/C10H11NO2/c1-7-2-3-8(6-11-7)10(4-5-10)9(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: MOVSPLVTBCHSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060806-14-5

CALCULATED PROPERTIES

• Acid pKa: 3.8147163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47764385
• LogD (pH = 7.4): -1.8729918
• Log P: -0.32330537
• Molar Refractivity: 47.0735 cm^3
• Polarizability: 18.350842 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%