![CAS 886364-30-3 4-BOC-7-BROMO-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/886364-30-3.gif)
CAS RN: 886364-30-3
4-BOC-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.20250701 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS886364-30-3
- Purity/Analytical Methods: >99.0%
886364-30-3 / tert-butyl 7-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
Basic Information
CAS
886364-30-3
Multi CAS
No
Molecular Formula
BC14H19O2Rn2
Molecular Weight
327.220000
Exact Mass
326.062990
InChI
InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-16-12-5-4-11(15)8-10(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3
InChIKey
XTVVPYZXTUZWFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.28
TPSA
41.57
LogP / Solubility
WLOGP
3.61
MLOGP
3.19
XLogP3
3.1
Consensus LogP
3.3
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly 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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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