3-[(2,2-dimethylpropyl)(methyl)carbamoyl]benzoic acid

• ChemBase ID: 279245
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(N(CC(C)(C)C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)9-15(4)12(16)10-6-5-7-11(8-10)13(17)18/h5-8H,9H2,1-4H3,(H,17,18)
• InChIKey: XTIWPJVLMKVNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2-dimethylpropyl)(methyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2,2-dimethylpropyl)(methyl)carbamoyl]benzoic acid
• Synonyms: 3-[(2,2-dimethylpropyl)(methyl)carbamoyl]benzoic acid

Database IDs

• MDL Number: MFCD15438431
• PubChem SID: 164335155
• PubChem CID: 54595211

CALCULATED PROPERTIES

• Acid pKa: 3.8825622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92849106
• LogD (pH = 7.4): -0.6714529
• Log P: 2.5511253
• Molar Refractivity: 70.3283 cm^3
• Polarizability: 26.540987 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.471

Product Information

• Purity: 95%