3-(2,2-dimethylpropanamido)benzoic acid

• ChemBase ID: 253752
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H15NO3/c1-12(2,3)11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
• InChIKey: HGYDTYONFLKGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylpropanamido)benzoic acid
• IUPAC Traditional name: 3-(2,2-dimethylpropanamido)benzoic acid
• Synonyms: 3-[(2,2-dimethylpropanoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00095905
• PubChem SID: 164309662
• PubChem CID: 546440

CALCULATED PROPERTIES

• Acid pKa: 3.9195402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0812087
• LogD (pH = 7.4): -0.53531104
• Log P: 2.6680756
• Molar Refractivity: 61.8796 cm^3
• Polarizability: 23.070538 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%