4-pentanamidobenzoic acid

• ChemBase ID: 28286
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(c1ccc(NC(=O)CCCC)cc1)O
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H15NO3/c1-2-3-4-11(14)13-10-7-5-9(6-8-10)12(15)16/h5-8H,2-4H2,1H3,(H,13,14)(H,15,16)
• InChIKey: SBQFPXHBAJDVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentanamidobenzoic acid
• IUPAC Traditional name: 4-pentanamidobenzoic acid
• Synonyms: 4-(Pentanoylamino)benzoic acid

Database IDs

• CAS Number: 100390-76-9
• MDL Number: MFCD01365923
• PubChem SID: 160991593
• PubChem CID: 4777990

CALCULATED PROPERTIES

• Acid pKa: 4.160537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1021098
• LogD (pH = 7.4): -0.60170346
• Log P: 2.4582124
• Molar Refractivity: 62.0061 cm^3
• Polarizability: 23.070456 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false