![CAS 195986-87-9 7-BROMO-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/195986-87-9.gif)
CAS RN: 195986-87-9
7-BROMO-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE
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.20250226 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS195986-87-9
- Purity/Analytical Methods: >99.0%
195986-87-9 / 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
Basic Information
CAS
195986-87-9
Multi CAS
No
Molecular Formula
C9H11BrN2
Molecular Weight
227.100000
Exact Mass
226.010560
SMILES
C1CNC2=C(CN1)C=C(C=C2)Br
InChI
InChI=1S/C9H11BrN2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6H2
InChIKey
DAONFGRTRQNHRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.34
TPSA
24.06
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.7
Consensus LogP
1.8
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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