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CAS 1122-09-4 3-Azabicyclo[3.2.0]heptane-2,4-dione molecular structure lightbox
CAS RN: 1122-09-4

3-Azabicyclo[3.2.0]heptane-2,4-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260513 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1122-09-4
  • Purity/Analytical Methods: >99.0%
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1122-09-4 / 3-azabicyclo[3.2.0]heptane-2,4-dione

3-azabicyclo[3.2.0]heptane-2,4-dione | 1,2-Cyclobutanedicarboximide | 6TFY3FFP86

Standard CAS: 1122-09-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1122-09-4
Multi CAS
Yes
Molecular Formula
C6H7NO2
Molecular Weight
125.130000
Exact Mass
125.047678
SMILES
C1CC2C1C(=O)NC2=O
InChI
InChI=1S/C6H7NO2/c8-5-3-1-2-4(3)6(9)7-5/h3-4H,1-2H2,(H,7,8,9)
InChIKey
WXTZWJOCJKKBJR-UHFFFAOYSA-N
Synonyms
3-azabicyclo[3.2.0]heptane-2,4-dione 1,2-Cyclobutanedicarboximide 6TFY3FFP86 NSC-527272 3-Azabicyclo(3.2.0)heptane-2,4-dione

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.67
H-bond acceptors
2
H-bond donors
1
Molar refractivity
29.36
TPSA
46.17

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.3
XLogP3
-0.5
Consensus LogP
-0.38
Log S (ESOL)
-0.41
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
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)
-3.72

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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