![CAS 1379370-40-7 3-bromo-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine HCl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1379370-40-7.gif)
CAS RN: 1379370-40-7
3-bromo-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine HCl
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.20260221 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1379370-40-7
- Purity/Analytical Methods: >99.0%
1379370-40-7 / 3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride
Basic Information
CAS
1379370-40-7
Multi CAS
No
Molecular Formula
C6H10BrClN4
Molecular Weight
253.530000
Exact Mass
251.977740
SMILES
C1CNCCN2C1=NN=C2Br.Cl
InChI
InChI=1S/C6H9BrN4.ClH/c7-6-10-9-5-1-2-8-3-4-11(5)6;/h8H,1-4H2;1H
InChIKey
VXKWDHZKDXQVHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.67
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.54
TPSA
42.74
LogP / Solubility
WLOGP
0.61
MLOGP
0.54
XLogP3
0.61
Consensus LogP
0.59
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-3.83
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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