tert-butyl 4-[({[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino}oxy)methyl]benzoate

• ChemBase ID: 157107
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: Cc1c(c(n(n1)C)Oc1ccccc1)/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
• InChI: InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3
• InChIKey: YYJNOYZRYGDPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[({[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino}oxy)methyl]benzoate; tert-butyl 4-({[(E)-[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino]oxy}methyl)benzoate
• IUPAC Traditional name: tert-butyl 4-[({[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]amino}oxy)methyl]benzoate; fenpyroximate
• Synonyms: Fenpyroximate; 4-[[[[(1,3-Dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]benzoic Acid 1,1-Dimethylethyl Ester; Fenpyroximate; 唑螨酯

Database IDs

• CAS Number: 111812-58-9
• MDL Number: MFCD00274596
• Beilstein Number: 8352707
• PubChem SID: 162251244; 24869847
• PubChem CID: 9576412

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0034046
• LogD (pH = 7.4): 5.0039005
• Log P: 5.0039067
• Molar Refractivity: 130.3785 cm^3
• Polarizability: 45.61666 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: White Solid
• Melting Point: 98-102°C
• Flash Point: 100 °C; 212 °F

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20-50/53
• Safety Statements: 22-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H332-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C24H27N3O4

DETAILS

Sigma Aldrich - 31684

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - F248880

A pesticide residue in crops. The agricultural active ingredient is a pesticide selected from the group consisting of herbicides, insecticides, acaricides, fungicides, nematocides, and bactericides.

REFERENCES

• LeCluyse, E., et al.: Drug Metab. Dispos., 27, 909 (1999)
• Ebmeier, C., et al.: J. Clin. Endocrinol. Metab., 89, 5597 (1999)
• Yamamoto, Y., et al.: Cancer Res., 64, 7197 (1999)
• Dix, D., et al.: Toxicol. Sci., 95, 5 (1999)