CAS RN: 1393528-97-6
ffBTZ-C8-2Br
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250216 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS1393528-97-6
- Purity/Analytical Methods: >99.0%
1393528-97-6 / 4,7-dibromo-5,6-difluoro-2-octylbenzotriazole
Basic Information
CAS
1393528-97-6
Multi CAS
No
Molecular Formula
C14H17Br2F2N3
Molecular Weight
425.110000
Exact Mass
424.973680
SMILES
CCCCCCCCN1N=C2C(=C(C(=C(C2=N1)Br)F)F)Br
InChI
InChI=1S/C14H17Br2F2N3/c1-2-3-4-5-6-7-8-21-19-13-9(15)11(17)12(18)10(16)14(13)20-21/h2-8H2,1H3
InChIKey
HABMVAMUZXZKCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
86.22
TPSA
30.71
LogP / Solubility
WLOGP
5.6
MLOGP
4.95
XLogP3
6.6
Consensus LogP
5.72
Log S (ESOL)
-5.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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