2-{[(propan-2-yl)carbamoyl]methyl}benzoic acid

• ChemBase ID: 299649
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: CC(C)NC(=O)Cc1ccccc1C(=O)O
• Canonical SMILES: CC(NC(=O)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C12H15NO3/c1-8(2)13-11(14)7-9-5-3-4-6-10(9)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: QSZLLNCYSWMIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(propan-2-yl)carbamoyl]methyl}benzoic acid
• IUPAC Traditional name: 2-[(isopropylcarbamoyl)methyl]benzoic acid
• Synonyms: N-tert-Butylphthalamic acid; 2-(tert-Butylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 20320-35-8
• MDL Number: MFCD00029960
• PubChem SID: 180685180
• PubChem CID: 73996272

CALCULATED PROPERTIES

• Acid pKa: 3.8516722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1936141
• LogD (pH = 7.4): -1.7791951
• Log P: 1.4586934
• Molar Refractivity: 60.5081 cm^3
• Polarizability: 23.079845 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

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%