![CAS 1476807-53-0 4,7-Bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)-5,6-difluoro-2H-benzo[d][1,2,3]triazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1476807-53-0.gif)
CAS RN: 1476807-53-0
4,7-Bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)-5,6-difluoro-2H-benzo[d][1,2,3]triazole
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: SSC-058228
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1476807-53-0 / 4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)-5,6-difluorobenzotriazole
Basic Information
CAS
1476807-53-0
Multi CAS
No
Molecular Formula
C22H21Br2F2N3S2
Molecular Weight
589.400000
Exact Mass
588.949120
SMILES
CCCCC(CC)CN1N=C2C(=C(C(=C(C2=N1)C3=CC=C(S3)Br)F)F)C4=CC=C(S4)Br
InChI
InChI=1S/C22H21Br2F2N3S2/c1-3-5-6-12(4-2)11-29-27-21-17(13-7-9-15(23)30-13)19(25)20(26)18(22(21)28-29)14-8-10-16(24)31-14/h7-10,12H,3-6,11H2,1-2H3
InChIKey
AQLHQNKRRZJRTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
19
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
132.78
TPSA
30.71
LogP / Solubility
WLOGP
8.91
MLOGP
7.89
XLogP3
9.7
Consensus LogP
8.83
Log S (ESOL)
-9.03
Class (ESOL)
Insoluble
Log S (Ali)
-10.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.84
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.01
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3.5
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