4-butanamidobenzoic acid

• ChemBase ID: 57925
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1ccc(NC(=O)CCC)cc1)O
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H13NO3/c1-2-3-10(13)12-9-6-4-8(5-7-9)11(14)15/h4-7H,2-3H2,1H3,(H,12,13)(H,14,15)
• InChIKey: MUILCOCVGKGNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butanamidobenzoic acid
• IUPAC Traditional name: 4-butanamidobenzoic acid
• Synonyms: 4-(Butyrylamino)benzoic acid

Database IDs

• CAS Number: 99855-49-9
• MDL Number: MFCD00448229
• PubChem SID: 162062688
• PubChem CID: 4777971

CALCULATED PROPERTIES

• Acid pKa: 4.1605377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.657542
• LogD (pH = 7.4): -1.0462716
• Log P: 2.0136435
• Molar Refractivity: 57.4051 cm^3
• Polarizability: 21.236023 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