(E)-{1-[2-hydroxy(2H4)phenyl]ethylidene}amino acetate

• ChemBase ID: 170077
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1cccc(c1/C(=N/OC(=O)C)/C)O
• Canonical SMILES: CC(=O)O/N=C(/c1ccccc1O)\C
• InChI: InChI=1S/C10H11NO3/c1-7(11-14-8(2)12)9-5-3-4-6-10(9)13/h3-6,13H,1-2H3/b11-7+
• InChIKey: IDGZAIMNRXPJNW-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-{1-[2-hydroxy(^2H₄)phenyl]ethylidene}amino acetate
• IUPAC Traditional name: (E)-{1-[2-hydroxy(^2H₄)phenyl]ethylidene}amino acetate
• Synonyms: 1-(2-Hydroxyphenyl)ethanone O-Acetyloxime-d4; NSC 631971-d4; 2'-Hydroxyacetophenone-d4 Oxime Acetate

Database IDs

• PubChem SID: 164225987
• PubChem CID: 71748797

CALCULATED PROPERTIES

• Acid pKa: 8.5797205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3793188
• LogD (pH = 7.4): 1.3520907
• Log P: 1.3797008
• Molar Refractivity: 51.4149 cm^3
• Polarizability: 19.814957 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Yellow Solid