4-cyclopropaneamidobenzoic acid

• ChemBase ID: 251212
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=O)(C1CC1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H11NO3/c13-10(7-1-2-7)12-9-5-3-8(4-6-9)11(14)15/h3-7H,1-2H2,(H,12,13)(H,14,15)
• InChIKey: RXFRECYQSDDFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropaneamidobenzoic acid
• IUPAC Traditional name: 4-cyclopropaneamidobenzoic acid
• Synonyms: 4-[(cyclopropylcarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 23745-26-8
• MDL Number: MFCD02602219
• PubChem SID: 164307122
• PubChem CID: 3145878

CALCULATED PROPERTIES

• Acid pKa: 4.1600065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29172897
• LogD (pH = 7.4): -1.4119307
• Log P: 1.6483353
• Molar Refractivity: 55.5764 cm^3
• Polarizability: 20.519707 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%