1-(6-methoxypyridin-3-yl)cyclobutane-1-carboxylic acid

• ChemBase ID: 800539
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C1(CCC1)(C(=O)O)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)C1(CCC1)C(=O)O
• InChI: InChI=1S/C11H13NO3/c1-15-9-4-3-8(7-12-9)11(10(13)14)5-2-6-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
• InChIKey: AOOATLNPAAEVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxypyridin-3-yl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(6-methoxypyridin-3-yl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(6-METHOXYPYRIDIN-3-YL)CYCLOBUTANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8026783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0952422
• LogD (pH = 7.4): -1.4012825
• Log P: 1.6302391
• Molar Refractivity: 53.8597 cm^3
• Polarizability: 20.969625 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%