![CAS 1272755-84-6 7-[4-(Methylsulfonyl)phenyl]-5,8-diazaspiro[3.4]octan-6-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1272755-84-6.gif)
CAS RN: 1272755-84-6
7-[4-(Methylsulfonyl)phenyl]-5,8-diazaspiro[3.4]octan-6-one
- Product code: SSC-034769
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 | Shenzhen | Inquiry |
1272755-84-6 / 6-(4-methylsulfonylphenyl)-5,8-diazaspiro[3.4]octan-7-one
Basic Information
CAS
1272755-84-6
Multi CAS
No
Molecular Formula
C13H16N2O3S
Molecular Weight
280.340000
Exact Mass
280.088164
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2C(=O)NC3(N2)CCC3
InChI
InChI=1S/C13H16N2O3S/c1-19(17,18)10-5-3-9(4-6-10)11-12(16)15-13(14-11)7-2-8-13/h3-6,11,14H,2,7-8H2,1H3,(H,15,16)
InChIKey
BDJDUCAFAPCVQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.15
TPSA
75.27
LogP / Solubility
WLOGP
0.73
MLOGP
0.65
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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