CAS RN: 42509-80-8
Isazophos, 100μg/mL, U(%)=2 in acetone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: LINI811974
42509-80-8 / (5-chloro-1-propan-2-yl-1,2,4-triazol-3-yl)oxy-diethoxy-sulfanylidene-lambda5-phosphane
Basic Information
CAS
42509-80-8
Multi CAS
Yes
Molecular Formula
C9H17CLN3O3PS
Molecular Weight
313.740000
Exact Mass
313.041677
InChI
InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3
InChIKey
XRHGWAGWAHHFLF-UHFFFAOYSA-N
Physical Properties
Boiling Point
170 °C at 760 mm Hg
Density
1.22 @ 20 °C
Physical Description
Yellow or amber liquid; [HSDB]
Appearance
Amber liquid
Yellowish liquid
Yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.78
Rotatable bonds
7
H-bond acceptors
7
Molar refractivity
73.58
TPSA
58.4
LogP / Solubility
WLOGP
3.19
MLOGP
2.82
XLogP3
3.9
Consensus LogP
3.3
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
