CAS RN: 1086837-03-7
1H-Benzotriazole, 4,7-dibromo-6-chloro-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260228 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1086837-03-7
- Purity/Analytical Methods: >99.0%
1086837-03-7 / 4,7-dibromo-5-chloro-2H-benzotriazole
4,7-dibromo-6-chloro-1H-benzo[d][1,2,3]triazole | 4,7-dibromo-5-chloro-2H-benzotriazole | SCHEMBL204339
Basic Information
CAS
1086837-03-7
Multi CAS
No
Molecular Formula
C6H2Br2ClN3
Molecular Weight
311.360000
Exact Mass
310.828350
SMILES
C1=C(C2=NNN=C2C(=C1Cl)Br)Br
InChI
InChI=1S/C6H2Br2ClN3/c7-2-1-3(9)4(8)6-5(2)10-12-11-6/h1H,(H,10,11,12)
InChIKey
DHRCZELSYBBKOB-UHFFFAOYSA-N
Synonyms
4,7-dibromo-6-chloro-1H-benzo[d][1,2,3]triazole
4,7-dibromo-5-chloro-2H-benzotriazole
SCHEMBL204339
MFCD31539968
BS-46719
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.3
TPSA
41.57
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
3
Consensus LogP
2.97
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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