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

• ChemBase ID: 814705
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(CC1)(C(=O)O)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)C1(CC1)C(=O)O
• InChI: InChI=1S/C10H11NO2/c1-7-6-8(2-5-11-7)10(3-4-10)9(12)13/h2,5-6H,3-4H2,1H3,(H,12,13)
• InChIKey: SUTDMQTZKILBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060806-15-6

CALCULATED PROPERTIES

• Acid pKa: 3.8800807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48495868
• LogD (pH = 7.4): -1.8172407
• Log P: -0.3624412
• Molar Refractivity: 47.0735 cm^3
• Polarizability: 18.350616 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%