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CAS 1379811-94-5 2-Oxa-7-azaspiro[3.5]nonane oxalate molecular structure lightbox
CAS RN: 1379811-94-5

2-Oxa-7-azaspiro[3.5]nonane oxalate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1379811-94-5
  • Purity/Analytical Methods: >99.0%
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1379811-94-5 / 2-oxa-7-azaspiro[3.5]nonane;oxalic acid

Standard CAS: 1379811-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1379811-94-5
Multi CAS
No
Molecular Formula
C9H15NO5
Molecular Weight
217.220000
Exact Mass
217.095023
SMILES
C1CNCCC12COC2.C(=O)(C(=O)O)O
InChI
InChI=1S/C7H13NO.C2H2O4/c1-3-8-4-2-7(1)5-9-6-7;3-1(4)2(5)6/h8H,1-6H2;(H,3,4)(H,5,6)
InChIKey
KFMUWBFXUTUOEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
50.63
TPSA
95.86

LogP / Solubility

WLOGP
-0.46
MLOGP
-0.4
XLogP3
-0.46
Consensus LogP
-0.44
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very 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)
-4.37

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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