N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzamide

• ChemBase ID: 41850
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(c1c(OC)cccc1)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1ccccc1OC)(C)C
• InChI: InChI=1S/C12H17NO3/c1-12(2,8-14)13-11(15)9-6-4-5-7-10(9)16-3/h4-7,14H,8H2,1-3H3,(H,13,15)
• InChIKey: SQTHWPXDNQJION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzamide
• Synonyms: N-(2-Hydroxy-1,1-dimethylethyl)-2-methoxybenzenecarboxamide

Database IDs

• CAS Number: 74201-13-1
• MDL Number: MFCD00665208
• PubChem SID: 162046613
• PubChem CID: 2764140

CALCULATED PROPERTIES

• Acid pKa: 14.20866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89694035
• LogD (pH = 7.4): 0.8969405
• Log P: 0.8969406
• Molar Refractivity: 61.8456 cm^3
• Polarizability: 23.67537 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131 °C; 129-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%