4-(tert-butylcarbamoyl)benzoic acid

• ChemBase ID: 264688
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(NC(C)(C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C12H15NO3/c1-12(2,3)13-10(14)8-4-6-9(7-5-8)11(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16)
• InChIKey: RRMLWCYLXRTPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butylcarbamoyl)benzoic acid
• IUPAC Traditional name: 4-(tert-butylcarbamoyl)benzoic acid
• Synonyms: 4-(tert-butylcarbamoyl)benzoic acid

Database IDs

• MDL Number: MFCD12173475
• PubChem SID: 164320598
• PubChem CID: 43452670

CALCULATED PROPERTIES

• Acid pKa: 3.7449555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0036965148
• LogD (pH = 7.4): -1.5277101
• Log P: 1.7591047
• Molar Refractivity: 61.0949 cm^3
• Polarizability: 22.870428 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%