![CAS 98232-51-0 8-methoxy-3,4-dihydrobenzo[b]oxepin-5(2H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/98232-51-0.gif)
CAS RN: 98232-51-0
8-methoxy-3,4-dihydrobenzo[b]oxepin-5(2H)-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250917 | 250mg / 1g / 5g / 10g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS98232-51-0
- Purity/Analytical Methods: >99.0%
98232-51-0 / 8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-one
Basic Information
CAS
98232-51-0
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
InChI
InChI=1S/C11H12O3/c1-13-8-4-5-9-10(12)3-2-6-14-11(9)7-8/h4-5,7H,2-3,6H2,1H3
InChIKey
JZQSNXSAQQFZFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.05
TPSA
35.53
LogP / Solubility
WLOGP
2.05
MLOGP
1.8
XLogP3
1.7
Consensus LogP
1.85
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.44
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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