![CAS 1408076-09-4 7-oxa-2-azaspiro[3.5]nonane heMioxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1408076-09-4.gif)
CAS RN: 1408076-09-4
7-oxa-2-azaspiro[3.5]nonane heMioxalate
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1408076-09-4
- Purity/Analytical Methods: >99.0%
1408076-09-4 / 7-oxa-2-azaspiro[3.5]nonane;oxalic acid
Basic Information
CAS
1408076-09-4
Multi CAS
No
Molecular Formula
C9H15NO5
Molecular Weight
217.220000
Exact Mass
217.095023
SMILES
C1COCCC12CNC2.C(=O)(C(=O)O)O
InChI
InChI=1S/C7H13NO.C2H2O4/c1-3-9-4-2-7(1)5-8-6-7;3-1(4)2(5)6/h8H,1-6H2;(H,3,4)(H,5,6)
InChIKey
VSMBQNRXPCQSJV-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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