2-(2,2-dimethylpropanamido)benzoic acid

• ChemBase ID: 264481
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(c(NC(=O)C(C)(C)C)cccc1)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C12H15NO3/c1-12(2,3)11(16)13-9-7-5-4-6-8(9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
• InChIKey: PGCLHEDGEGINOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)benzoic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)benzoic acid
• Synonyms: 2-(2,2-dimethylpropanamido)benzoic acid; 2-[(2,2-dimethylpropanoyl)amino]benzoic acid

Database IDs

• CAS Number: 101724-84-9
• MDL Number: MFCD01006384
• PubChem SID: 164320391
• PubChem CID: 12485804

CALCULATED PROPERTIES

• Acid pKa: 3.5593486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3835249
• LogD (pH = 7.4): -0.038722027
• Log P: 3.3180754
• Molar Refractivity: 61.8796 cm^3
• Polarizability: 23.072319 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 3.065

Product Information

• Purity: 95%