CAS RN: 1219086-87-9
(Z)-3-(3-Chloro-2-fluorophenyl)-2-(4-chloro-2-fluorophenyl)-2-propenenitrile
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.20251023 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1219086-87-9
- Purity/Analytical Methods: >99.0%
1219086-87-9 / (Z)-3-(3-chloro-2-fluorophenyl)-2-(4-chloro-2-fluorophenyl)prop-2-enenitrile
Basic Information
CAS
1219086-87-9
Multi CAS
No
Molecular Formula
C15H7Cl2F2N
Molecular Weight
310.100000
Exact Mass
308.992361
SMILES
C1=CC(=C(C(=C1)Cl)F)/C=C(\C#N)/C2=C(C=C(C=C2)Cl)F
InChI
InChI=1S/C15H7Cl2F2N/c16-11-4-5-12(14(18)7-11)10(8-20)6-9-2-1-3-13(17)15(9)19/h1-7H/b10-6+
InChIKey
DISXSBPTEJLPGY-UXBLZVDNSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
76.3
TPSA
23.79
LogP / Solubility
WLOGP
5.34
MLOGP
4.71
XLogP3
5.2
Consensus LogP
5.08
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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