4-cyclobutaneamidobenzoic acid

• ChemBase ID: 28239
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H13NO3/c14-11(8-2-1-3-8)13-10-6-4-9(5-7-10)12(15)16/h4-8H,1-3H2,(H,13,14)(H,15,16)
• InChIKey: AQMTZERUYDGUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutaneamidobenzoic acid
• IUPAC Traditional name: 4-cyclobutaneamidobenzoic acid
• Synonyms: 4-[(Cyclobutylcarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 33582-66-0
• MDL Number: MFCD03236638
• PubChem SID: 160991546
• PubChem CID: 4230332

CALCULATED PROPERTIES

• Acid pKa: 4.1600065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7362977
• LogD (pH = 7.4): -0.967362
• Log P: 2.092904
• Molar Refractivity: 60.1774 cm^3
• Polarizability: 22.351925 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false