CAS RN: 831-44-7
2-Benzothiazolecarboxaldehyde,6-nitro-(7CI,8CI,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.20251030 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS831-44-7
- Purity/Analytical Methods: >99.0%
831-44-7 / 6-nitro-1,3-benzothiazole-2-carbaldehyde
Basic Information
CAS
831-44-7
Multi CAS
No
Molecular Formula
C8H4N2O3S
Molecular Weight
208.200000
Exact Mass
207.994263
InChI
InChI=1S/C8H4N2O3S/c11-4-8-9-6-2-1-5(10(12)13)3-7(6)14-8/h1-4H
InChIKey
CLBAHSMUCIURDP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
51.66
TPSA
73.1
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
2.3
Consensus LogP
2.03
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
2′,4′,6′-TRIMETHOXYACETOPHENONE
- CAS RN: 832-58-6
- Product Code: starshine_CAS832-58-6
- Purity/Analytical method: >99.0%
-
1-Methylcaffeine
- CAS RN: 832-66-6
- Product Code: starshine_CAS832-66-6
- Purity/Analytical method: >99.0%
-
phenanthridin-6-amine
- CAS RN: 832-68-8
- Product Code: starshine_CAS832-68-8
- Purity/Analytical method: >99.0%
-
1-METHYLPHENANTHRENE
- CAS RN: 832-69-9
- Product Code: starshine_CAS832-69-9
- Purity/Analytical method: >99.0%
