3-butanamidobenzoic acid

• ChemBase ID: 38086
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1cc(NC(=O)CCC)ccc1)O
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H13NO3/c1-2-4-10(13)12-9-6-3-5-8(7-9)11(14)15/h3,5-7H,2,4H2,1H3,(H,12,13)(H,14,15)
• InChIKey: ASXLJZIPYBUVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamidobenzoic acid
• IUPAC Traditional name: 3-butanamidobenzoic acid
• Synonyms: 3-(Butyrylamino)benzoic acid

Database IDs

• CAS Number: 76209-00-2
• MDL Number: MFCD00448227
• PubChem SID: 161001393
• PubChem CID: 693165

CALCULATED PROPERTIES

• Acid pKa: 3.919669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42690077
• LogD (pH = 7.4): -1.189675
• Log P: 2.0136435
• Molar Refractivity: 57.4051 cm^3
• Polarizability: 21.236149 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false