CAS RN: 1219794-82-7
4-CHLOROBENZONITRILE-D4
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260416 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1219794-82-7
- Purity/Analytical Methods: >99.0%
1219794-82-7 / 4-chloro-2,3,5,6-tetradeuteriobenzonitrile
Basic Information
CAS
1219794-82-7
Multi CAS
No
Molecular Formula
C7H4ClN
Molecular Weight
141.590000
Exact Mass
141.028334
SMILES
[2H]C1=C(C(=C(C(=C1C#N)[2H])[2H])Cl)[2H]
InChI
InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H/i1D,2D,3D,4D
InChIKey
GJNGXPDXRVXSEH-RHQRLBAQSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
36.17
TPSA
23.79
LogP / Solubility
WLOGP
2.21
MLOGP
1.94
XLogP3
2.6
Consensus LogP
2.25
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-1.99
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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