![CAS 82039-17-6 9-METHYL-1,3,4,5-TETRAHYDROBENZO[B]AZEPIN-2-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/82039-17-6.gif)
CAS RN: 82039-17-6
9-METHYL-1,3,4,5-TETRAHYDROBENZO[B]AZEPIN-2-ONE
- Product code: SSC-190294
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 | Shenzhen | Inquiry |
82039-17-6 / 9-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
Basic Information
CAS
82039-17-6
Multi CAS
No
Molecular Formula
C11H13NO
Molecular Weight
175.230000
Exact Mass
175.099714
InChI
InChI=1S/C11H13NO/c1-8-4-2-5-9-6-3-7-10(13)12-11(8)9/h2,4-5H,3,6-7H2,1H3,(H,12,13)
InChIKey
ZUQADCMFFFRFLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.75
TPSA
29.1
LogP / Solubility
WLOGP
2.27
MLOGP
1.99
XLogP3
1.8
Consensus LogP
2.02
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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