![CAS 4504-88-5 11-[3-(dimethylamino)propyl]-6,11-dihydrodibenz[b,e]oxepin-11-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4504-88-5.gif)
CAS RN: 4504-88-5
11-[3-(dimethylamino)propyl]-6,11-dihydrodibenz[b,e]oxepin-11-ol
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251211 | 25mg | In stock | Shanghai | Inquiry |
- Product code: SSC-152905
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
4504-88-5 / 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepin-11-ol
Basic Information
CAS
4504-88-5
Multi CAS
Yes
Molecular Formula
C19H23NO2
Molecular Weight
297.400000
Exact Mass
297.172879
InChI
InChI=1S/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3
InChIKey
ZEKLFUWSVQYTOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88
TPSA
32.7
LogP / Solubility
WLOGP
3.16
MLOGP
2.79
XLogP3
2.8
Consensus LogP
2.92
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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