CAS RN: 2463-84-5
DICAPTHON
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2463-84-5
- Purity/Analytical Methods: >99.0%
2463-84-5 / (2-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
Basic Information
CAS
2463-84-5
Multi CAS
No
Molecular Formula
C8H9ClNO5PS
Molecular Weight
297.650000
Exact Mass
296.962758
InChI
InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3
InChIKey
OTKXWJHPGBRXCR-UHFFFAOYSA-N
Physical Properties
Melting Point
53 °C
Physical Description
White solid; [Hawley]
Appearance
CRYSTALS FROM METHANOL
WHITE SOLID FROM METHANOL
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
67.04
TPSA
70.83
LogP / Solubility
WLOGP
3.14
MLOGP
2.78
XLogP3
3.6
Consensus LogP
3.17
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
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
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