CAS RN: 80854-24-6
2-(3,4-dichlorophenyl)-2-methylpropanenitrile
- Product code: SSC-189482
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
80854-24-6 / 2-(3,4-dichlorophenyl)-2-methylpropanenitrile
Basic Information
CAS
80854-24-6
Multi CAS
No
Molecular Formula
C10H9CL2N
Molecular Weight
214.090000
Exact Mass
213.011205
InChI
InChI=1S/C10H9Cl2N/c1-10(2,6-13)7-3-4-8(11)9(12)5-7/h3-5H,1-2H3
InChIKey
YRQZPEHIUCAMMP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
55.1
TPSA
23.79
LogP / Solubility
WLOGP
3.79
MLOGP
3.34
XLogP3
3.8
Consensus LogP
3.64
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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