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CAS 100784-20-1 Halosulfuron-methyl molecular structure lightbox
CAS RN: 100784-20-1

Halosulfuron-methyl

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  • Product code: ICTH1374
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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100784-20-1 / methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate

Halosulfuron-methyl | Battalion | Sandea

Standard CAS: 100784-20-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
100784-20-1
Multi CAS
Yes
Molecular Formula
C13H15ClN6O7S
Molecular Weight
434.810000
Exact Mass
434.041146
SMILES
CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
InChI
InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)
InChIKey
FMGZEUWROYGLAY-UHFFFAOYSA-N
Synonyms
Halosulfuron-methyl Battalion Sandea Inpool Sempra

Physical Properties

Melting Point
176 - 177 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
2
Molar refractivity
94.03
TPSA
163.63

LogP / Solubility

WLOGP
0.18
MLOGP
0.18
XLogP3
1.3
Consensus LogP
0.55
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.25

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H360D: May damage the unborn child [Danger Reproductive toxicity] 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] H360D (70.3%): May damage the unborn child [Danger Reproductive toxicity] H400 (99.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501 P203, P280, P318, P405, and P501

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