4-cyclopentaneamidobenzoic acid

• ChemBase ID: 279828
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H15NO3/c15-12(9-3-1-2-4-9)14-11-7-5-10(6-8-11)13(16)17/h5-9H,1-4H2,(H,14,15)(H,16,17)
• InChIKey: PQHFLDNXONVNSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentaneamidobenzoic acid
• IUPAC Traditional name: 4-cyclopentaneamidobenzoic acid
• Synonyms: 4-[(cyclopentylcarbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD03236626
• PubChem SID: 164335738
• PubChem CID: 16228385

CALCULATED PROPERTIES

• Acid pKa: 4.1600065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1808664
• LogD (pH = 7.4): -0.5227933
• Log P: 2.5374727
• Molar Refractivity: 64.7784 cm^3
• Polarizability: 24.186054 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.67

Product Information

• Purity: 95%