CAS RN: 1736-43-2
2,2,2-TRIFLUOROETHYL 3,4-DICHLOROPHENYLCARBAMATE
- Product code: SSC-076227
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 |
1736-43-2 / 2,2,2-trifluoroethyl N-(3,4-dichlorophenyl)carbamate
Basic Information
CAS
1736-43-2
Multi CAS
No
Molecular Formula
C9H6Cl2F3NO2
Molecular Weight
288.050000
Exact Mass
286.972768
SMILES
C1=CC(=C(C=C1NC(=O)OCC(F)(F)F)Cl)Cl
InChI
InChI=1S/C9H6Cl2F3NO2/c10-6-2-1-5(3-7(6)11)15-8(16)17-4-9(12,13)14/h1-3H,4H2,(H,15,16)
InChIKey
RDKOSUXOQXDVPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.49
TPSA
38.33
LogP / Solubility
WLOGP
4.1
MLOGP
3.62
XLogP3
4.7
Consensus LogP
4.14
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
