2-(4-cyclopentaneamidophenyl)acetic acid

• ChemBase ID: 269646
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C(=O)(Nc1ccc(CC(=O)O)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C14H17NO3/c16-13(17)9-10-5-7-12(8-6-10)15-14(18)11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H,15,18)(H,16,17)
• InChIKey: MPPDXMQNPWWCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopentaneamidophenyl)acetic acid
• IUPAC Traditional name: (4-cyclopentaneamidophenyl)acetic acid
• Synonyms: 2-(4-cyclopentaneamidophenyl)acetic acid

Database IDs

• MDL Number: MFCD09742132
• PubChem SID: 164325556
• PubChem CID: 16795307

CALCULATED PROPERTIES

• Acid pKa: 3.885512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89797544
• LogD (pH = 7.4): -0.703378
• Log P: 2.517638
• Molar Refractivity: 68.8298 cm^3
• Polarizability: 26.047087 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.905

Product Information

• Purity: 95%