4-[(cyclopentylformamido)methyl]benzoic acid

• ChemBase ID: 269640
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C(=O)(NCc1ccc(C(=O)O)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H17NO3/c16-13(11-3-1-2-4-11)15-9-10-5-7-12(8-6-10)14(17)18/h5-8,11H,1-4,9H2,(H,15,16)(H,17,18)
• InChIKey: RBEXMCWLDOSRCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclopentylformamido)methyl]benzoic acid
• IUPAC Traditional name: 4-[(cyclopentylformamido)methyl]benzoic acid
• Synonyms: 4-[(cyclopentylformamido)methyl]benzoic acid

Database IDs

• MDL Number: MFCD07629885
• PubChem SID: 164325550
• PubChem CID: 17359133

CALCULATED PROPERTIES

• Acid pKa: 4.0652432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7974106
• LogD (pH = 7.4): -0.87609273
• Log P: 2.2443774
• Molar Refractivity: 67.8326 cm^3
• Polarizability: 26.02999 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.165

Product Information

• Purity: 95%