2-[4-(benzyloxy)phenyl]-N-hydroxy-N-methylacetamide

• ChemBase ID: 302403
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: CN(C(=O)Cc1ccc(cc1)OCc1ccccc1)O
• Canonical SMILES: CN(C(=O)Cc1ccc(cc1)OCc1ccccc1)O
• InChI: InChI=1S/C16H17NO3/c1-17(19)16(18)11-13-7-9-15(10-8-13)20-12-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3
• InChIKey: MYMPWMRYZURXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]-N-hydroxy-N-methylacetamide
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]-N-hydroxy-N-methylacetamide
• Synonyms: 4-Benzyloxy-N-hydroxy-N-methylphenylacetamide; N-Hydroxy-N-methyl-4-benzyloxyphenylacetamide; N-羟基-N-甲基-4-苄氧基苯乙酰胺

Database IDs

• CAS Number: 120602-97-3
• EC Number: 000-000-0
• MDL Number: MFCD01075662

CALCULATED PROPERTIES

• Acid pKa: 8.493641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.590909
• LogD (pH = 7.4): 2.557828
• Log P: 2.5913477
• Molar Refractivity: 76.9249 cm^3
• Polarizability: 29.783318 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%