CAS RN: 169776-04-9
2-Benzothiazolecarbonitrile,6-fluoro-(9CI)
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.20250825 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS169776-04-9
- Purity/Analytical Methods: >99.0%
169776-04-9 / 6-fluoro-1,3-benzothiazole-2-carbonitrile
Basic Information
CAS
169776-04-9
Multi CAS
No
Molecular Formula
C8H3FN2S
Molecular Weight
178.190000
Exact Mass
178.000097
SMILES
C1=CC2=C(C=C1F)SC(=N2)C#N
InChI
InChI=1S/C8H3FN2S/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H
InChIKey
YMDVORKXEAGKDD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
Molar refractivity
44.29
TPSA
36.68
LogP / Solubility
WLOGP
2.31
MLOGP
2.03
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
RebaMipide interMediate product
- CAS RN: 169809-59-0
- Product Code: starshine_CAS169809-59-0
- Purity/Analytical method: >99.0%
-
-
-
