2-(tert-butylcarbamoyl)benzoic acid

• ChemBase ID: 234673
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(c1c(C(=O)O)cccc1)NC(C)(C)C
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C12H15NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16)
• InChIKey: XCLHANSFIVZGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylcarbamoyl)benzoic acid
• IUPAC Traditional name: 2-(tert-butylcarbamoyl)benzoic acid
• Synonyms: 2-[(tert-butylamino)carbonyl]benzoic acid

Database IDs

• CAS Number: 20320-35-8
• MDL Number: MFCD00029960
• PubChem SID: 164290583
• PubChem CID: 730584

CALCULATED PROPERTIES

• Acid pKa: 3.6626008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.075869754
• LogD (pH = 7.4): -1.5610675
• Log P: 1.7591047
• Molar Refractivity: 61.0949 cm^3
• Polarizability: 22.872734 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%