![CAS 1272755-93-7 2-(7-Oxo-5,8-diazaspiro[3.4]oct-6-yl)benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1272755-93-7.gif)
CAS RN: 1272755-93-7
2-(7-Oxo-5,8-diazaspiro[3.4]oct-6-yl)benzonitrile
- Product code: SSC-034778
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1272755-93-7 / 2-(7-oxo-5,8-diazaspiro[3.4]octan-6-yl)benzonitrile
Basic Information
CAS
1272755-93-7
Multi CAS
No
Molecular Formula
C13H13N3O
Molecular Weight
227.260000
Exact Mass
227.105862
SMILES
C1CC2(C1)NC(C(=O)N2)C3=CC=CC=C3C#N
InChI
InChI=1S/C13H13N3O/c14-8-9-4-1-2-5-10(9)11-12(17)16-13(15-11)6-3-7-13/h1-2,4-5,11,15H,3,6-7H2,(H,16,17)
InChIKey
ZSUXXSXUSAHYAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.76
TPSA
64.92
LogP / Solubility
WLOGP
1.2
MLOGP
1.06
XLogP3
1.2
Consensus LogP
1.15
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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