![CAS 85175-59-3 (Z)-3-(3-chloropropyl)-7,8-diethyl-1H-benzo[d] azepin-2 (3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/85175-59-3.gif)
CAS RN: 85175-59-3
(Z)-3-(3-chloropropyl)-7,8-diethyl-1H-benzo[d] azepin-2 (3H)-one
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.20250526 | 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS85175-59-3
- Purity/Analytical Methods: >99.0%
85175-59-3 / 3-(3-chloropropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
Basic Information
CAS
85175-59-3
Multi CAS
Yes
Molecular Formula
C15H18CLNO3
Molecular Weight
295.760000
Exact Mass
295.097521
InChI
InChI=1S/C15H18ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
InChIKey
ODEZTTCXWTUAJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
79.33
TPSA
38.77
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.3
Consensus LogP
2.46
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
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
1.5
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