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CAS 104040-78-0 Flazasulfuron molecular structure lightbox
CAS RN: 104040-78-0

Flazasulfuron

  • Product code: SSC-005818
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104040-78-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

104040-78-0 / 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea

Flazasulfuron | Shibagen | SL-160

Standard CAS: 104040-78-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
104040-78-0
Multi CAS
No
Molecular Formula
C13H12F3N5O5S
Molecular Weight
407.330000
Exact Mass
407.051124
SMILES
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC
InChI
InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)
InChIKey
HWATZEJQIXKWQS-UHFFFAOYSA-N
Synonyms
Flazasulfuron Shibagen SL-160 OK-1166 3SB13WWV30

Physical Properties

Melting Point
164-166 °C MP: 180 °C (99.7% purity)
Density
1.606 at 20 °C
Appearance
White, crystalline solid
State
Solid
Storage Conditions
Keep out of reach of children and animals. Store in original containers only. Store in a cool, dry place and avoid excess heat. Carefully open containers. After partial use, fold and roll back bags, clamp and close tightly. Do not put concentrate or dilute material into food or drink containers. Do not contaminate other pesticides, fertilizers, water, food or feed by storage or disposal. /Katana Turf Herbicide/

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
83.72
TPSA
132.4

LogP / Solubility

WLOGP
1.42
MLOGP
1.27
XLogP3
2
Consensus LogP
1.56
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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