![CAS 1408076-14-1 1-Oxa-7-azaspiro[3.5]nonane hemioxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1408076-14-1.gif)
CAS RN: 1408076-14-1
1-Oxa-7-azaspiro[3.5]nonane hemioxalate
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1408076-14-1
- Purity/Analytical Methods: >99.0%
1408076-14-1 / 1-oxa-7-azaspiro[3.5]nonane;oxalic acid
Basic Information
CAS
1408076-14-1
Multi CAS
No
Molecular Formula
C9H15NO5
Molecular Weight
217.220000
Exact Mass
217.095023
SMILES
C1CNCCC12CCO2.C(=O)(C(=O)O)O
InChI
InChI=1S/C7H13NO.C2H2O4/c1-4-8-5-2-7(1)3-6-9-7;3-1(4)2(5)6/h8H,1-6H2;(H,3,4)(H,5,6)
InChIKey
XMCQWXRRRJGCDN-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
50.68
TPSA
95.86
LogP / Solubility
WLOGP
-0.32
MLOGP
-0.28
XLogP3
-0.32
Consensus LogP
-0.31
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
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)
-4.27
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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