2-(N-methylpropanamido)benzoic acid

• ChemBase ID: 285305
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(c(N(C(=O)CC)C)cccc1)C(=O)O
• Canonical SMILES: CCC(=O)N(c1ccccc1C(=O)O)C
• InChI: InChI=1S/C11H13NO3/c1-3-10(13)12(2)9-7-5-4-6-8(9)11(14)15/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: YOZGYUWJZYROAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050612
• PubChem SID: 180670836
• PubChem CID: 16778139

CALCULATED PROPERTIES

• Acid pKa: 3.5288882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5307443
• LogD (pH = 7.4): -1.9334145
• Log P: 1.433141
• Molar Refractivity: 55.92 cm^3
• Polarizability: 21.237267 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.829

Product Information

• Purity: 95%