CAS RN: 22891-52-7
2,3-DIHYDRO-5H-1,4-BENZODIOXIPIN-5-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.20250614 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS22891-52-7
- Purity/Analytical Methods: >99.0%
22891-52-7 / 2,3-dihydro-1,4-benzodioxepin-5-one
Basic Information
CAS
22891-52-7
Multi CAS
No
Molecular Formula
C9H8O3
Molecular Weight
164.160000
Exact Mass
164.047344
SMILES
C1COC(=O)C2=CC=CC=C2O1
InChI
InChI=1S/C9H8O3/c10-9-7-3-1-2-4-8(7)11-5-6-12-9/h1-4H,5-6H2
InChIKey
PYVNMBGWXYJCCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
3
Molar refractivity
42.22
TPSA
35.53
LogP / Solubility
WLOGP
1.24
MLOGP
1.08
XLogP3
1.5
Consensus LogP
1.27
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-2.84
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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