CAS RN: 2104-96-3

Bromophos-methyl solution, 100μg/ml,u=3%

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  • Product code: LINB803052
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2104-96-3 / (4-bromo-2,5-dichlorophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane

Standard CAS: 2104-96-3 Multi CAS: No

Basic Information

CAS
2104-96-3
Multi CAS
No
Molecular Formula
C8H8BrCl2O3PS
Molecular Weight
366.000000
Exact Mass
363.849220
SMILES
COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl
InChI
InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3
InChIKey
NYQDCVLCJXRDSK-UHFFFAOYSA-N

Physical Properties

Melting Point
53-54 °C
Boiling Point
140-142 °C at 0.01 mm Hg
Physical Description
Yellow solid; [Merck Index] Colorless solid
Appearance
Yellow crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
73.09
TPSA
27.69

LogP / Solubility

WLOGP
4.65
MLOGP
4.11
XLogP3
5.2
Consensus LogP
4.65
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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