CAS RN: 40647-02-7
BTO-1
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.20251022 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS40647-02-7
- Purity/Analytical Methods: >99.0%
40647-02-7 / 5-cyano-7-nitro-3-oxido-1,3-benzothiazol-3-ium-2-carboxamide
Basic Information
CAS
40647-02-7
Multi CAS
No
Molecular Formula
C9H4N4O4S
Molecular Weight
264.220000
Exact Mass
263.995326
InChI
InChI=1S/C9H4N4O4S/c10-3-4-1-5-7(6(2-4)13(16)17)18-9(8(11)14)12(5)15/h1-2H,(H2,11,14)
InChIKey
FKRBAXZAJBBIAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
60.67
TPSA
136.96
LogP / Solubility
WLOGP
0.41
MLOGP
0.37
XLogP3
1.3
Consensus LogP
0.69
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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