3-cyclopropaneamidobenzoic acid

• ChemBase ID: 251211
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=O)(C1CC1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H11NO3/c13-10(7-4-5-7)12-9-3-1-2-8(6-9)11(14)15/h1-3,6-7H,4-5H2,(H,12,13)(H,14,15)
• InChIKey: KOKPIRATDLRXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropaneamidobenzoic acid
• IUPAC Traditional name: 3-cyclopropaneamidobenzoic acid
• Synonyms: 3-cyclopropaneamidobenzoic acid

Database IDs

• MDL Number: MFCD02744866
• PubChem SID: 164307121
• PubChem CID: 777431

CALCULATED PROPERTIES

• Acid pKa: 3.9195995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0615258
• LogD (pH = 7.4): -1.5550199
• Log P: 1.6483353
• Molar Refractivity: 55.5764 cm^3
• Polarizability: 20.519829 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%