4-methyl-3-pentanamidobenzoic acid

• ChemBase ID: 28248
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(NC(=O)CCCC)cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1ccc(cc1NC(=O)CCCC)C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-3-4-5-12(15)14-11-8-10(13(16)17)7-6-9(11)2/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: KGWLPOUJWIZHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-pentanamidobenzoic acid
• IUPAC Traditional name: 4-methyl-3-pentanamidobenzoic acid
• Synonyms: 4-Methyl-3-(pentanoylamino)benzoic acid

Database IDs

• CAS Number: 915921-34-5
• MDL Number: MFCD08569896
• PubChem SID: 160991555
• PubChem CID: 17126931

CALCULATED PROPERTIES

• Acid pKa: 4.128591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5851479
• LogD (pH = 7.4): -0.10911533
• Log P: 2.9716337
• Molar Refractivity: 67.0473 cm^3
• Polarizability: 24.83185 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