2-[(3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid

• ChemBase ID: 299889
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: CC(C(C)(C)C)NC(=O)c1ccccc1C(=O)O
• Canonical SMILES: CC(C(C)(C)C)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-9(14(2,3)4)15-12(16)10-7-5-6-8-11(10)13(17)18/h5-9H,1-4H3,(H,15,16)(H,17,18)
• InChIKey: QUZGNIZLRAGRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid
• Synonyms: N-Pinacolylphthalamic acid; 2-(1,2,2-Trimethylpropylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 3907-04-8
• MDL Number: MFCD00185722
• PubChem SID: 180685420
• PubChem CID: 3354762

CALCULATED PROPERTIES

• Polarizability: 26.544033 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.663167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9096046
• LogD (pH = 7.4): -0.57592833
• Log P: 2.744024
• Molar Refractivity: 69.8504 cm^3

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%