![CAS 1235442-60-0 4,7-dibromo-1-methyl-1H-benzo[d]imidazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1235442-60-0.gif)
CAS RN: 1235442-60-0
4,7-dibromo-1-methyl-1H-benzo[d]imidazole
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1235442-60-0
- Purity/Analytical Methods: >99.0%
1235442-60-0 / 4,7-dibromo-1-methylbenzimidazole
Basic Information
CAS
1235442-60-0
Multi CAS
No
Molecular Formula
C8H6Br2N2
Molecular Weight
289.950000
Exact Mass
289.887720
SMILES
CN1C=NC2=C(C=CC(=C21)Br)Br
InChI
InChI=1S/C8H6Br2N2/c1-12-4-11-7-5(9)2-3-6(10)8(7)12/h2-4H,1H3
InChIKey
ZKLQMVKUUYNYSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
56.11
TPSA
17.82
LogP / Solubility
WLOGP
3.1
MLOGP
2.74
XLogP3
2.8
Consensus LogP
2.88
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly 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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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