![CAS 138402-05-8 2-N-BUTYL-1,3-DIAZA-SPIRO[4,4]NON-1-EN-4-ONE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/138402-05-8.gif)
CAS RN: 138402-05-8
2-N-BUTYL-1,3-DIAZA-SPIRO[4,4]NON-1-EN-4-ONE HYDROCHLORIDE
- Product code: SSC-048322
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
138402-05-8 / 2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
Basic Information
CAS
138402-05-8
Multi CAS
No
Molecular Formula
C11H18N2O
Molecular Weight
194.270000
Exact Mass
194.141913
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1
InChI
InChI=1S/C11H18N2O/c1-2-3-6-9-12-10(14)11(13-9)7-4-5-8-11/h2-8H2,1H3,(H,12,13,14)
InChIKey
IWKWOYOVCXHXSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.3
TPSA
41.46
LogP / Solubility
WLOGP
2.02
MLOGP
1.77
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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