2-butanamidobenzoic acid

• ChemBase ID: 57313
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(c(NC(=O)CCC)cccc1)C(=O)O
• Canonical SMILES: CCCC(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C11H13NO3/c1-2-5-10(13)12-9-7-4-3-6-8(9)11(14)15/h3-4,6-7H,2,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: DTHMYEZSBFMJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butanamidobenzoic acid
• IUPAC Traditional name: 2-butanamidobenzoic acid
• Synonyms: 2-(Butyrylamino)benzoic acid

Database IDs

• CAS Number: 6328-94-5
• MDL Number: MFCD00448228
• PubChem SID: 162062076
• PubChem CID: 239184

CALCULATED PROPERTIES

• Acid pKa: 3.5604792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73018265
• LogD (pH = 7.4): -0.69278264
• Log P: 2.6636436
• Molar Refractivity: 57.4051 cm^3
• Polarizability: 21.237913 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