1-(2-methoxypyridin-3-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 814774
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C1(CC1)(C(=O)O)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C1(CC1)C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-14-8-7(3-2-6-11-8)10(4-5-10)9(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: LLFGTELZJIIAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxypyridin-3-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxypyridin-3-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2-methoxypyridin-3-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060807-04-6

CALCULATED PROPERTIES

• Acid pKa: 3.7460775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46741065
• LogD (pH = 7.4): -1.889969
• Log P: 1.1140045
• Molar Refractivity: 49.2587 cm^3
• Polarizability: 19.139355 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%