CAS RN: 77668-42-9
2,3-Dichlorobenzoyl cyanide
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS77668-42-9
- Purity/Analytical Methods: >99.0%
77668-42-9 / 2,3-dichlorobenzoyl cyanide
Basic Information
CAS
77668-42-9
Multi CAS
Yes
Molecular Formula
C8H3CL2NO
Molecular Weight
200.020000
Exact Mass
198.959169
InChI
InChI=1S/C8H3Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3H
InChIKey
FIBBFBXFASKAON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.41
TPSA
40.86
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly 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)
-2.02
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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