8-(2,6-diethyl-4-methylphenyl)-9-oxo-1H,2H,4H,5H,9H-pyrazolo[1,2-d][1,4,5]oxadiazepin-7-yl 2,2-dimethylpropanoate

• ChemBase ID: 90348
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: n12c(c(c3c(cc(cc3CC)C)CC)c(=O)n1CCOCC2)OC(=O)C(C)(C)C
• Canonical SMILES: CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC
• InChI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
• InChIKey: MGOHCFMYLBAPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,6-diethyl-4-methylphenyl)-9-oxo-1H,2H,4H,5H,9H-pyrazolo[1,2-d][1,4,5]oxadiazepin-7-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: 8-(2,6-diethyl-4-methylphenyl)-9-oxo-1H,2H,4H,5H-pyrazolo[1,2-d][1,4,5]oxadiazepin-7-yl 2,2-dimethylpropanoate
• Synonyms: Pinoxaden; Pinoxaden; 唑啉草酯

Database IDs

• CAS Number: 243973-20-8
• MDL Number: MFCD08690563
• PubChem SID: 162077165
• PubChem CID: 210326

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0842733
• LogD (pH = 7.4): 5.084274
• Log P: 5.084274
• Molar Refractivity: 122.8047 cm^3
• Polarizability: 43.572414 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant
• RTECS: UA2459430
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20-36/37-52/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C23H32N2O4

DETAILS

Apollo Scientific Ltd - OR59946

10ng/microL in acetonitrile

Sigma Aldrich - 32821

Caution
Product is moisture sensitive (decomposition)
Legal Information
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