CAS RN: 1616860-69-5
2H-Benzotriazole, 4,7-dibromo-5,6-difluoro-2-(1-octylnonyl)-
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251123 | 100mg | In stock | Shenzhen | Inquiry | |
| Batchno.20250223 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20251002 | 1g | In stock | Shenzhen, Tianjin, Chengdu | Inquiry | |
| Batchno.20260129 | 250mg | In stock | Shenzhen | Inquiry | |
| Batchno.20260601 | 5g | In stock | Shenzhen | Inquiry |
- Product code: starshine_CAS1616860-69-5
- Purity/Analytical Methods: >99.0%
1616860-69-5 / 4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole
Basic Information
CAS
1616860-69-5
Multi CAS
No
Molecular Formula
C23H35Br2F2N3
Molecular Weight
551.300000
Exact Mass
551.114530
SMILES
CCCCCCCCC(CCCCCCCC)N1N=C2C(=C(C(=C(C2=N1)Br)F)F)Br
InChI
InChI=1S/C23H35Br2F2N3/c1-3-5-7-9-11-13-15-17(16-14-12-10-8-6-4-2)30-28-22-18(24)20(26)21(27)19(25)23(22)29-30/h17H,3-16H2,1-2H3
InChIKey
CRSIEJDJATZDMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
9
Fraction Csp3
0.74
Rotatable bonds
15
H-bond acceptors
3
Molar refractivity
127.87
TPSA
30.71
LogP / Solubility
WLOGP
9.28
MLOGP
8.21
XLogP3
11.1
Consensus LogP
9.53
Log S (ESOL)
-8.33
Class (ESOL)
Insoluble
Log S (Ali)
-10.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.74
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)
0.5
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
2.5
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