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CAS 1588440-97-4 2,6-Diazaspiro[3.4]octan-7-one oxalate molecular structure lightbox
CAS RN: 1588440-97-4

2,6-Diazaspiro[3.4]octan-7-one oxalate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251015 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1588440-97-4
  • Purity/Analytical Methods: >99.0%
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1588440-97-4 / 2,6-diazaspiro[3.4]octan-7-one;oxalic acid

Standard CAS: 1588440-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1588440-97-4
Multi CAS
No
Molecular Formula
C8H12N2O5
Molecular Weight
216.190000
Exact Mass
216.074621
SMILES
C1C(=O)NCC12CNC2.C(=O)(C(=O)O)O
InChI
InChI=1S/C6H10N2O.C2H2O4/c9-5-1-6(4-8-5)2-7-3-6;3-1(4)2(5)6/h7H,1-4H2,(H,8,9);(H,3,4)(H,5,6)
InChIKey
PRWNGIQBMCOERR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
48.2
TPSA
115.73

LogP / Solubility

WLOGP
-1.75
MLOGP
-1.54
XLogP3
-1.75
Consensus LogP
-1.68
Log S (ESOL)
-0.08
Class (ESOL)
Very soluble
Log S (Ali)
-0.07
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.39
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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