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: 25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1126824-09-6 / 4-bromo-6-methyl-1H-benzimidazole
4-Bromo-6-methyl-3H-1,3-benzodiazole | 4-bromo-6-methyl-1H-benzimidazole | MFCD19373989
Basic Information
CAS
1126824-09-6
Multi CAS
Yes
Molecular Formula
C8H7BrN2
Molecular Weight
211.060000
Exact Mass
209.979260
SMILES
CC1=CC2=C(C(=C1)Br)N=CN2
InChI
InChI=1S/C8H7BrN2/c1-5-2-6(9)8-7(3-5)10-4-11-8/h2-4H,1H3,(H,10,11)
InChIKey
QIFKZWBUTNDYFB-UHFFFAOYSA-N
Synonyms
4-Bromo-6-methyl-3H-1,3-benzodiazole
4-bromo-6-methyl-1H-benzimidazole
MFCD19373989
7-bromo-5-methyl-1H-1,3-benzodiazole
7-bromo-5-methyl-1H-Benzimidazole
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.53
TPSA
28.68
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.5
Consensus LogP
2.48
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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