![CAS 1616860-72-0 4,7-Bis(5-bromothiophen-2-yl)-5,6-difluoro-2-(heptadecan-9-yl)-2H-benzo[d][1,2,3]triazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1616860-72-0.gif)
CAS RN: 1616860-72-0
4,7-Bis(5-bromothiophen-2-yl)-5,6-difluoro-2-(heptadecan-9-yl)-2H-benzo[d][1,2,3]triazole
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250408 | 100mg | In stock | Shenzhen, Wuhan, Chengdu | Inquiry | |
| Batchno.20251002 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20250111 | 1g | In stock | Shenzhen | Inquiry | |
| Batchno.20250812 | 250mg | In stock | Shenzhen, Wuhan, Chengdu | Inquiry |
- Product code: starshine_CAS1616860-72-0
- Purity/Analytical Methods: >99.0%
1616860-72-0 / 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-heptadecan-9-ylbenzotriazole
Basic Information
CAS
1616860-72-0
Multi CAS
No
Molecular Formula
C31H39Br2F2N3S2
Molecular Weight
715.600000
Exact Mass
715.089970
SMILES
CCCCCCCCC(CCCCCCCC)N1N=C2C(=C(C(=C(C2=N1)C3=CC=C(S3)Br)F)F)C4=CC=C(S4)Br
InChI
InChI=1S/C31H39Br2F2N3S2/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)38-36-30-26(22-17-19-24(32)39-22)28(34)29(35)27(31(30)37-38)23-18-20-25(33)40-23/h17-21H,3-16H2,1-2H3
InChIKey
LVOCJMPMZGEUSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
19
Fraction Csp3
0.55
Rotatable bonds
17
H-bond acceptors
5
Molar refractivity
174.49
TPSA
30.71
LogP / Solubility
WLOGP
12.73
MLOGP
11.27
XLogP3
14.5
Consensus LogP
12.83
Log S (ESOL)
-11.53
Class (ESOL)
Insoluble
Log S (Ali)
-14.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.92
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)
1.96
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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