CAS RN: 932-98-9
4-chloronitrosobenzene
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS932-98-9
- Purity/Analytical Methods: >99.0%
932-98-9 / 1-chloro-4-nitrosobenzene
Basic Information
CAS
932-98-9
Multi CAS
No
Molecular Formula
C6H4CLNO
Molecular Weight
141.550000
Exact Mass
140.998141
InChI
InChI=1S/C6H4ClNO/c7-5-1-3-6(8-9)4-2-5/h1-4H
InChIKey
IEYSGPZUULPJPQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
36.91
TPSA
29.43
LogP / Solubility
WLOGP
2.74
MLOGP
2.4
XLogP3
2.3
Consensus LogP
2.48
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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