![CAS 1251020-42-4 2-Bromo-5,6,8,9-Tetrahydro-Imidazo[1,2-A][1,4]Diazepine-7-Carboxylic Acid Tert-Butyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251020-42-4.gif)
CAS RN: 1251020-42-4
2-Bromo-5,6,8,9-Tetrahydro-Imidazo[1,2-A][1,4]Diazepine-7-Carboxylic Acid Tert-Butyl Ester
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.20250202 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251020-42-4
- Purity/Analytical Methods: >99.0%
1251020-42-4 / tert-butyl 2-bromo-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxylate
Basic Information
CAS
1251020-42-4
Multi CAS
No
Molecular Formula
C12H18BrN3O2
Molecular Weight
316.190000
Exact Mass
315.058240
SMILES
CC(C)(C)OC(=O)N1CCC2=NC(=CN2CC1)Br
InChI
InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)15-5-4-10-14-9(13)8-16(10)7-6-15/h8H,4-7H2,1-3H3
InChIKey
OFZXWNMTSRHNSU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
71.44
TPSA
47.36
LogP / Solubility
WLOGP
2.44
MLOGP
2.16
XLogP3
1.9
Consensus LogP
2.17
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
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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