![CAS 1239879-72-1 1H-[1,4]Diazepino[1,7-a]benziMidazole, 9-broMo-2,3,4,5-tetrahydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1239879-72-1.gif)
CAS RN: 1239879-72-1
1H-[1,4]Diazepino[1,7-a]benziMidazole, 9-broMo-2,3,4,5-tetrahydro-
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1239879-72-1
- Purity/Analytical Methods: >99.0%
1239879-72-1 / 9-bromo-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole
Basic Information
CAS
1239879-72-1
Multi CAS
No
Molecular Formula
C11H12BrN3
Molecular Weight
266.140000
Exact Mass
265.021460
SMILES
C1CNCCN2C1=NC3=C2C=C(C=C3)Br
InChI
InChI=1S/C11H12BrN3/c12-8-1-2-9-10(7-8)15-6-5-13-4-3-11(15)14-9/h1-2,7,13H,3-6H2
InChIKey
UCDIQYIQNGIXDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.36
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.01
TPSA
29.85
LogP / Solubility
WLOGP
1.94
MLOGP
1.72
XLogP3
1.7
Consensus LogP
1.79
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96
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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