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CAS 20205-48-5 1,2,2A,3,6,6A-HEXAHYDRO-1-BENZAZET-2-ONE molecular structure lightbox
CAS RN: 20205-48-5

1,2,2A,3,6,6A-HEXAHYDRO-1-BENZAZET-2-ONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250424 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20205-48-5
  • Purity/Analytical Methods: >99.0%
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20205-48-5 / 7-azabicyclo[4.2.0]oct-3-en-8-one

Standard CAS: 20205-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20205-48-5
Multi CAS
No
Molecular Formula
C7H9NO
Molecular Weight
123.150000
Exact Mass
123.068414
SMILES
C1C=CCC2C1C(=O)N2
InChI
InChI=1S/C7H9NO/c9-7-5-3-1-2-4-6(5)8-7/h1-2,5-6H,3-4H2,(H,8,9)
InChIKey
IHROAFZNBVGGFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.57
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.79
TPSA
29.1

LogP / Solubility

WLOGP
0.45
MLOGP
0.39
XLogP3
0.5
Consensus LogP
0.45
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.83
Class (SILICOS-IT)
Very 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)
-3.15

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
2.5

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