![CAS 79752-03-7 1-(3-Nitro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/79752-03-7.gif)
CAS RN: 79752-03-7
1-(3-Nitro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: SSC-188843
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: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
79752-03-7 / 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
Basic Information
CAS
79752-03-7
Multi CAS
Yes
Molecular Formula
C16H14N2O3
Molecular Weight
282.290000
Exact Mass
282.100442
InChI
InChI=1S/C16H14N2O3/c1-11(19)17-15-5-3-2-4-12(15)6-7-13-8-9-14(18(20)21)10-16(13)17/h2-5,8-10H,6-7H2,1H3
InChIKey
LZEJPLZDYOQHSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
79.77
TPSA
63.45
LogP / Solubility
WLOGP
3.38
MLOGP
2.98
XLogP3
3
Consensus LogP
3.12
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 79752-06-0 3-nitro-10,11-dihydro-5H-dibenzo[b,f]azepine(WXC03008) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/79752-06-0.gif)
