N-[3-(2-oxoacetyl)phenyl]acetamide hydrate

• ChemBase ID: 77868
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: O=C(c1cc(ccc1)NC(=O)C)C=O.O
• Canonical SMILES: O=CC(=O)c1cccc(c1)NC(=O)C.O
• InChI: InChI=1S/C10H9NO3.H2O/c1-7(13)11-9-4-2-3-8(5-9)10(14)6-12;/h2-6H,1H3,(H,11,13);1H2
• InChIKey: UXBBDOHSSWKZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-oxoacetyl)phenyl]acetamide hydrate
• IUPAC Traditional name: N-[3-(2-oxoacetyl)phenyl]acetamide hydrate
• Synonyms: 3-Acetamidophenylglyoxal hydrate 95%; 3-ACETAMIDOPHENYLGLYOXAL HYDRATE

Database IDs

• CAS Number: 1171727-60-8
• MDL Number: MFCD08705877
• PubChem SID: 162042711
• PubChem CID: 44118547

CALCULATED PROPERTIES

• Acid pKa: 13.787781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8582744
• LogD (pH = 7.4): 0.8582742
• Log P: 0.8582744
• Molar Refractivity: 52.1801 cm^3
• Polarizability: 19.04095 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%