![CAS 496778-03-1 1-[(5-BROMOTHIEN-2-YL)SULFONYL]PIPERIDINE-3-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3474268.gif)
CAS RN: 496778-03-1
1-[(5-BROMOTHIEN-2-YL)SULFONYL]PIPERIDINE-3-CARBOXYLIC ACID
- Product code: SSC-155910
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 |
496778-03-1 / 1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
Basic Information
CAS
496778-03-1
Multi CAS
No
Molecular Formula
BC10H12O4RnS2
Molecular Weight
354.200000
Exact Mass
352.939110
InChI
InChI=1S/C10H12BrNO4S2/c11-8-3-4-9(17-8)18(15,16)12-5-1-2-7(6-12)10(13)14/h3-4,7H,1-2,5-6H2,(H,13,14)
InChIKey
ORLOYPAJRKYGAK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.14
TPSA
74.68
LogP / Solubility
WLOGP
2
MLOGP
1.77
XLogP3
2.1
Consensus LogP
1.96
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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