CAS RN: 216853-59-7
NS3861 >=98% (HPLC)
Product Availability
Choose a grade to view its available package options.
7 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250429 | 25mg / 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250430 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20260701 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20250407 | 250mg | Out of stock | Inquiry | ||
| Batchno.20250123 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20260130 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20250421 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS216853-59-7
- Purity/Analytical Methods: >99.0%
216853-59-7 / 3-(3-bromothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
Basic Information
CAS
216853-59-7
Multi CAS
No
Molecular Formula
C12H14BrNS
Molecular Weight
284.220000
Exact Mass
283.003030
SMILES
CN1C2CCC1C=C(C2)C3=C(C=CS3)Br
InChI
InChI=1S/C12H14BrNS/c1-14-9-2-3-10(14)7-8(6-9)12-11(13)4-5-15-12/h4-6,9-10H,2-3,7H2,1H3
InChIKey
ZJCNRVHZJADROC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
69.19
TPSA
3.24
LogP / Solubility
WLOGP
3.76
MLOGP
3.32
XLogP3
3.1
Consensus LogP
3.39
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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