4-methyl-3-(2-methylpropanamido)benzoic acid

• ChemBase ID: 28242
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(C(=O)C(C)C)c1cc(C(=O)O)ccc1C
• Canonical SMILES: CC(C(=O)Nc1cc(ccc1C)C(=O)O)C
• InChI: InChI=1S/C12H15NO3/c1-7(2)11(14)13-10-6-9(12(15)16)5-4-8(10)3/h4-7H,1-3H3,(H,13,14)(H,15,16)
• InChIKey: ITNJBNSCALFBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(2-methylpropanamido)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(2-methylpropanamido)benzoic acid
• Synonyms: 3-(Isobutyrylamino)-4-methylbenzoic acid

Database IDs

• CAS Number: 915921-46-9
• MDL Number: MFCD08569891
• PubChem SID: 160991549
• PubChem CID: 16771329

CALCULATED PROPERTIES

• Acid pKa: 4.1285353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2389437
• LogD (pH = 7.4): -0.4553023
• Log P: 2.6254826
• Molar Refractivity: 62.4198 cm^3
• Polarizability: 22.996206 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false