3-cyclobutaneamidobenzoic acid

• ChemBase ID: 28240
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H13NO3/c14-11(8-3-1-4-8)13-10-6-2-5-9(7-10)12(15)16/h2,5-8H,1,3-4H2,(H,13,14)(H,15,16)
• InChIKey: NJLRSCHEZMZLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutaneamidobenzoic acid
• IUPAC Traditional name: 3-cyclobutaneamidobenzoic acid
• Synonyms: 3-[(Cyclobutylcarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 33582-65-9
• MDL Number: MFCD03838758
• PubChem SID: 160991547
• PubChem CID: 3415411

CALCULATED PROPERTIES

• Acid pKa: 3.9195995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50609446
• LogD (pH = 7.4): -1.1104512
• Log P: 2.092904
• Molar Refractivity: 60.1774 cm^3
• Polarizability: 22.352047 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