N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide

• ChemBase ID: 129729
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c1ccc(cc1)CC)C(C)(C)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
• InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide; N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-4-ethylbenzohydrazide
• IUPAC Traditional name: tebufenozide; N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-4-ethylbenzohydrazide
• Synonyms: Tebufenozide; Mimic; RH-75992, HOE-105540, Confirm 2c; Confirm 70; Tebufenozide; 3,5-Dimethyl-1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Benzoic Acid; 1-tert-Butyl-1-(3,5-dimethylbenzoyl)-2-(4-ethylbenzoyl)hydrazine; 3,5-Dimethylbenzoic Acid N-tert-Butyl-N-(4-ethylbenzoyl)hydrazide; Confirm; Mimic 240LV; Mimic 700WP; RH 5992; Romdan; 虫酰肼

Database IDs

• CAS Number: 112410-23-8
• EC Number: 412-850-3
• MDL Number: MFCD00467963
• Beilstein Number: 7822297
• PubChem SID: 24869777; 162224018
• PubChem CID: 91773
• Chemspider ID: 82870
• Wikipedia Title: Tebufenozide

CALCULATED PROPERTIES

• Acid pKa: 14.127173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.35108
• LogD (pH = 7.4): 5.3510795
• Log P: 5.35108
• Molar Refractivity: 107.0997 cm^3
• Polarizability: 40.08624 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 0.83 mg/L in water
• Melting Point: 191-191.5 °C

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C22H28N2O2

DETAILS

Sigma Aldrich - 31652

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

Sigma Aldrich - 46095

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

Toronto Research Chemicals - T013200

Synthetic nonsteroidal ecdysone agonist causing premature molting; novel insect growth regulator specific to lepidopteran species. Insecticide.

REFERENCES

• Jordan, T., et al.: Anal. Bioanal. Chem., 394, 2257 (2009)
• Rose, G., et al.: Food Chem., 117, 634 (2009)
• Wang, Ji., et al.: J. Agric. Food Chem., 57, 2162 (2009)
• Vianna, U., et al.: Ecotoxicol., 18, 180 (2009)