2-(1-{[(3-chloroprop-2-en-1-yl)oxy]imino}propyl)-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one

• ChemBase ID: 158209
• Molecular Formular: C17H24ClNO4
• Molecular Mass: 341.82976
• Monoisotopic Mass: 341.13938593
• SMILES: CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)C1CCOCC1)O
• Canonical SMILES: Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)C1CCOCC1)\CC
• InChI: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3
• InChIKey: IOYNQIMAUDJVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[(3-chloroprop-2-en-1-yl)oxy]imino}propyl)-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one
• IUPAC Traditional name: 2-(1-{[(3-chloroprop-2-en-1-yl)oxy]imino}propyl)-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one
• Synonyms: trans-2-[1-(3-Chloroallyloxyimino)propyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)-2-cyclohexen-1-one; Tepraloxydim; 反式-2-[1-(3-氯烯丙氧基亚氨基)丙基]-3-羟基-5-(四氢-2H-四氢吡喃-4-基)-2-环己基-1-酮; 吡喃草酮

Database IDs

• CAS Number: 149979-41-9
• MDL Number: MFCD03792787
• PubChem SID: 162252345; 24870049
• PubChem CID: 6259842

CALCULATED PROPERTIES

• Acid pKa: 4.1029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4900904
• LogD (pH = 7.4): -0.19326656
• Log P: 2.9086463
• Molar Refractivity: 91.1551 cm^3
• Polarizability: 34.7812 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 61-52
• Safety Statements: 26-36/39
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351-H361
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Pharmacology Properties

• Gene Information: rat ... Acaca(60581)

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H24ClNO4

DETAILS

Sigma Aldrich - 46331

Legal Information
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