![CAS 80353-26-0 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, diphenylmethyl ester, 4-oxide, (2S,5R,6S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/80353-26-0.gif)
CAS RN: 80353-26-0
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, diphenylmethyl ester, 4-oxide, (2S,5R,6S)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250312 | 250mg / 1g / 5g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-189238
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
80353-26-0 / benzhydryl (2S,5R,6S)-6-bromo-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Basic Information
CAS
80353-26-0
Multi CAS
Yes
Molecular Formula
BC21H20O4RnS
Molecular Weight
462.400000
Exact Mass
461.029640
InChI
InChI=1S/C21H20BrNO4S/c1-21(2)17(23-18(24)15(22)19(23)28(21)26)20(25)27-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-17,19H,1-2H3/t15-,17-,19+,28?/m0/s1
InChIKey
MHQYJIDSSLKVOK-OCZDZXRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
110.18
TPSA
63.68
LogP / Solubility
WLOGP
3.16
MLOGP
2.81
XLogP3
3
Consensus LogP
2.99
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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