1-(pyridin-4-yl)cyclobutane-1-carboxylic acid

• ChemBase ID: 798819
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(CCC1)(C(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)C1(CCC1)c1ccncc1
• InChI: InChI=1S/C10H11NO2/c12-9(13)10(4-1-5-10)8-2-6-11-7-3-8/h2-3,6-7H,1,4-5H2,(H,12,13)
• InChIKey: JOLHBBPHSNWWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-4-yl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(pyridin-4-yl)cyclobutanecarboxylic acid

Database IDs

• CAS Number: 1211594-47-6

CALCULATED PROPERTIES

• Acid pKa: 3.8063784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.012494104
• LogD (pH = 7.4): -1.5994781
• Log P: 0.5021958
• Molar Refractivity: 47.083 cm^3
• Polarizability: 18.425064 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%