![CAS 1523617-88-0 2-Aza-spiro[4.4]nonane heMioxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1523617-88-0.gif)
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1523617-88-0 / bis(2-azaspiro[4.4]nonane);oxalic acid
Basic Information
CAS
1523617-88-0
Multi CAS
No
Molecular Formula
C18H32N2O4
Molecular Weight
340.500000
Exact Mass
340.236208
SMILES
C1CCC2(C1)CCNC2.C1CCC2(C1)CCNC2.C(=O)(C(=O)O)O
InChI
InChI=1S/2C8H15N.C2H2O4/c2*1-2-4-8(3-1)5-6-9-7-8;3-1(4)2(5)6/h2*9H,1-7H2;(H,3,4)(H,5,6)
InChIKey
HDEDEEUHDJYZEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
92.05
TPSA
98.66
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
2.24
Consensus LogP
2.15
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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