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CAS 3041-17-6 4,5-Dihydrobenzo[b]oxepin-2(3H)-one molecular structure lightbox
CAS RN: 3041-17-6

4,5-Dihydrobenzo[b]oxepin-2(3H)-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251117 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS3041-17-6
  • Purity/Analytical Methods: >99.0%
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3041-17-6 / 4,5-dihydro-3H-1-benzoxepin-2-one

Standard CAS: 3041-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3041-17-6
Multi CAS
No
Molecular Formula
C10H10O2
Molecular Weight
162.180000
Exact Mass
162.068080
InChI
InChI=1S/C10H10O2/c11-10-7-3-5-8-4-1-2-6-9(8)12-10/h1-2,4,6H,3,5,7H2
InChIKey
WTCFSVGBFPOLBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
Molar refractivity
45.02
TPSA
26.3

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
2
Consensus LogP
1.87
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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