![CAS 195984-33-9 (R)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine(WX142302) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/195984-33-9.gif)
CAS RN: 195984-33-9
(R)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine(WX142302)
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.20260110 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS195984-33-9
- Purity/Analytical Methods: >99.0%
195984-33-9 / (3R)-3-benzyl-7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
Basic Information
CAS
195984-33-9
Multi CAS
No
Molecular Formula
C16H17BrN2
Molecular Weight
317.220000
Exact Mass
316.057510
SMILES
C1[C@H](NCC2=C(N1)C=CC(=C2)Br)CC3=CC=CC=C3
InChI
InChI=1S/C16H17BrN2/c17-14-6-7-16-13(9-14)10-18-15(11-19-16)8-12-4-2-1-3-5-12/h1-7,9,15,18-19H,8,10-11H2/t15-/m1/s1
InChIKey
YWBSWMDDCHWDDE-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
83.41
TPSA
24.06
LogP / Solubility
WLOGP
3.58
MLOGP
3.16
XLogP3
3.8
Consensus LogP
3.51
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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