4-(2-methylpropanamido)benzoic acid

• ChemBase ID: 57926
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)C(C)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H13NO3/c1-7(2)10(13)12-9-5-3-8(4-6-9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: OMWFUEUNNVEJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00448087
• PubChem SID: 162062689
• PubChem CID: 506050

CALCULATED PROPERTIES

• Acid pKa: 4.1600695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.755515
• LogD (pH = 7.4): -0.94816303
• Log P: 2.1120613
• Molar Refractivity: 57.3786 cm^3
• Polarizability: 21.236006 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 2.036

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%