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

• ChemBase ID: 814771
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C1(CC1)(C(=O)O)c1nc(ccc1)OC
• Canonical SMILES: COc1cccc(n1)C1(CC1)C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-14-8-4-2-3-7(11-8)10(5-6-10)9(12)13/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: QWOZINGRPSBARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060807-01-3

CALCULATED PROPERTIES

• Acid pKa: 3.594575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09384231
• LogD (pH = 7.4): -1.5089464
• Log P: 1.6811928
• Molar Refractivity: 48.8867 cm^3
• Polarizability: 19.140036 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%