4-[(2,2-dimethylpropyl)carbamoyl]benzoic acid

• ChemBase ID: 279159
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(NCC(C)(C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)NCC(C)(C)C
• InChI: InChI=1S/C13H17NO3/c1-13(2,3)8-14-11(15)9-4-6-10(7-5-9)12(16)17/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: SOIKFRVPSFTGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2-dimethylpropyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 4-[(2,2-dimethylpropyl)carbamoyl]benzoic acid
• Synonyms: 4-[(2,2-dimethylpropyl)carbamoyl]benzoic acid

Database IDs

• MDL Number: MFCD13216856
• PubChem SID: 164335069
• PubChem CID: 54595169

CALCULATED PROPERTIES

• Acid pKa: 3.746255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57322264
• LogD (pH = 7.4): -0.95884126
• Log P: 2.327449
• Molar Refractivity: 65.4316 cm^3
• Polarizability: 24.70538 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.802

Product Information

• Purity: 95%