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CAS 755026-53-0 3-bromo-5H-dibenzo[b,e][1,4]diazepin-11(10H)-one molecular structure lightbox
CAS RN: 755026-53-0

3-bromo-5H-dibenzo[b,e][1,4]diazepin-11(10H)-one

  • Product code: SSC-184962
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 755026-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

755026-53-0 / 9-bromo-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

Standard CAS: 755026-53-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
755026-53-0
Multi CAS
Yes
Molecular Formula
BC13H9ORn2
Molecular Weight
289.130000
Exact Mass
287.989830
InChI
InChI=1S/C13H9BrN2O/c14-8-5-6-9-12(7-8)15-10-3-1-2-4-11(10)16-13(9)17/h1-7,15H,(H,16,17)
InChIKey
MQKNIAACUFZSAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
H-bond acceptors
2
H-bond donors
2
Molar refractivity
71.82
TPSA
41.13

LogP / Solubility

WLOGP
3.76
MLOGP
3.32
XLogP3
3.1
Consensus LogP
3.39
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

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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