(E)-[(1-acetylpiperidin-4-yl)(5-fluoro-2-hydroxyphenyl)methylidene]amino acetate

• ChemBase ID: 159058
• Molecular Formular: C16H19FN2O4
• Molecular Mass: 322.3314632
• Monoisotopic Mass: 322.13288532
• SMILES: C1CC(CCN1C(=O)C)/C(=N\OC(=O)C)/c1c(ccc(c1)F)O
• Canonical SMILES: CC(=O)O/N=C(/c1cc(F)ccc1O)\C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H19FN2O4/c1-10(20)19-7-5-12(6-8-19)16(18-23-11(2)21)14-9-13(17)3-4-15(14)22/h3-4,9,12,22H,5-8H2,1-2H3/b18-16+
• InChIKey: OZILBVTVQBXLTN-FBMGVBCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[(1-acetylpiperidin-4-yl)(5-fluoro-2-hydroxyphenyl)methylidene]amino acetate
• IUPAC Traditional name: (E)-[(1-acetylpiperidin-4-yl)(5-fluoro-2-hydroxyphenyl)methylidene]amino acetate
• Synonyms: (αE)-1-Acetyl-N-(acetyloxy)-α-(5-fluoro-2-hydroxyphenyl)-4-piperidinemethanimine; (E)-1-Acetyl-N-(acetyloxy)-α-(5-fluoro-2-hydroxyphenyl)-4-piperidinemethanimine

Database IDs

• CAS Number: 84163-52-0
• PubChem SID: 162253193
• PubChem CID: 13210501

CALCULATED PROPERTIES

• Acid pKa: 8.286723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2352116
• LogD (pH = 7.4): 1.1832997
• Log P: 1.2359228
• Molar Refractivity: 81.6288 cm^3
• Polarizability: 31.07931 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Chloroform; Dichloromethane
• Apperance: Brown Syrup

DETAILS

Toronto Research Chemicals - A167950

Used in the preparation of Risperidone (R525000) impurity.