[email protected]
CAS 22776-09-6 1-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)ETHAN-1-ONE molecular structure lightbox
CAS RN: 22776-09-6

1-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)ETHAN-1-ONE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260327 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS22776-09-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

22776-09-6 / 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone

Standard CAS: 22776-09-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22776-09-6
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
SMILES
CC(=O)C1=CC2=C(C=C1)OCCCO2
InChI
InChI=1S/C11H12O3/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7H,2,5-6H2,1H3
InChIKey
VGRSZNPWUZDPCH-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
0.9
Consensus LogP
1.58
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

Customers Also Viewed

Get In Touch

Contact Us