CAS RN: 2942-05-4
Benzothiazole, 7-nitro- (6CI,7CI,8CI,9CI)
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS2942-05-4
- Purity/Analytical Methods: >99.0%
2942-05-4 / 7-nitro-1,3-benzothiazole
Basic Information
CAS
2942-05-4
Multi CAS
No
Molecular Formula
C7H4N2O2S
Molecular Weight
180.190000
Exact Mass
179.999349
InChI
InChI=1S/C7H4N2O2S/c10-9(11)6-3-1-2-5-7(6)12-4-8-5/h1-4H
InChIKey
HOXHADJRCXTPMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
46.27
TPSA
56.03
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
