CAS RN: 1845716-91-7
3,5-Dibromo-2-chloro-6-(trifluoromethyl)pyridine
- Product code: SSC-085324
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 | Shanghai | Inquiry |
1845716-91-7 / 3,5-dibromo-2-chloro-6-(trifluoromethyl)pyridine
Basic Information
CAS
1845716-91-7
Multi CAS
No
Molecular Formula
C6HBr2ClF3N
Molecular Weight
339.330000
Exact Mass
338.809590
SMILES
C1=C(C(=NC(=C1Br)Cl)C(F)(F)F)Br
InChI
InChI=1S/C6HBr2ClF3N/c7-2-1-3(8)5(9)13-4(2)6(10,11)12/h1H
InChIKey
PTKXDSQYFCZKCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
Molar refractivity
49.65
TPSA
12.89
LogP / Solubility
WLOGP
4.28
MLOGP
3.78
XLogP3
4.1
Consensus LogP
4.05
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75
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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