1-(6-methylpyridin-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 814703
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(CC1)(C(=O)O)c1nc(ccc1)C
• Canonical SMILES: OC(=O)C1(CC1)c1cccc(n1)C
• InChI: InChI=1S/C10H11NO2/c1-7-3-2-4-8(11-7)10(5-6-10)9(12)13/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: URIQHKLFYYBLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridin-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(6-methylpyridin-2-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(6-methylpyridin-2-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060806-13-4

CALCULATED PROPERTIES

• Acid pKa: 3.5630577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16073304
• LogD (pH = 7.4): -1.6431023
• Log P: 0.216362
• Molar Refractivity: 46.7015 cm^3
• Polarizability: 18.351715 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%