ethyl (5Z)-5-(N-hydroxyimino)-3,5-bis(pyridin-3-yl)pentanoate

• ChemBase ID: 168706
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1cncc(c1)/C(=N\O)/CC(CC(=O)OCC)c1cnccc1
• Canonical SMILES: CCOC(=O)CC(c1cccnc1)C/C(=N/O)/c1cccnc1
• InChI: InChI=1S/C17H19N3O3/c1-2-23-17(21)10-15(13-5-3-7-18-11-13)9-16(20-22)14-6-4-8-19-12-14/h3-8,11-12,15,22H,2,9-10H2,1H3/b20-16-
• InChIKey: MINGRBTUTYVZIR-SILNSSARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (5Z)-5-(N-hydroxyimino)-3,5-bis(pyridin-3-yl)pentanoate
• IUPAC Traditional name: ethyl (5Z)-5-(N-hydroxyimino)-3,5-bis(pyridin-3-yl)pentanoate
• Synonyms: δ-(Hydroxyimino)-β-3-pyridinyl-3-pyridinepentanoic Acid Ethyl Ester; Ethyl 5-Oxamino-3,5-di(3-pyridyl)pentanoate

Database IDs

• CAS Number: 1076198-10-1
• PubChem SID: 162262838
• PubChem CID: 45039217

CALCULATED PROPERTIES

• Acid pKa: 9.705459
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1904799
• LogD (pH = 7.4): 1.2942885
• Log P: 1.2979847
• Molar Refractivity: 85.6243 cm^3
• Polarizability: 33.193695 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Methanol
• Apperance: Light Yellow Solid