N-(2-formyl-3-methoxyphenyl)-2,2-dimethylpropanamide

• ChemBase ID: 43328
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(c(NC(=O)C(C)(C)C)cccc1OC)C=O
• Canonical SMILES: O=Cc1c(cccc1OC)NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H17NO3/c1-13(2,3)12(16)14-10-6-5-7-11(17-4)9(10)8-15/h5-8H,1-4H3,(H,14,16)
• InChIKey: YXASJBNPUMOCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-formyl-3-methoxyphenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-formyl-3-methoxyphenyl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Formyl-3-methoxyphenyl)-2,2-dimethylpropanamide

Database IDs

• CAS Number: 82673-65-2
• MDL Number: MFCD09955251
• PubChem SID: 162048091
• PubChem CID: 360048

CALCULATED PROPERTIES

• Acid pKa: 12.448149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2153237
• LogD (pH = 7.4): 3.21532
• Log P: 3.2153237
• Molar Refractivity: 67.6706 cm^3
• Polarizability: 25.152084 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%