CAS RN: 394223-15-5
1,2,3-Benzothiadiazole-5-carboxaldehyde
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS394223-15-5
- Purity/Analytical Methods: >99.0%
394223-15-5 / 2,1,3-benzothiadiazole-5-carbaldehyde
Basic Information
CAS
394223-15-5
Multi CAS
Yes
Molecular Formula
C7H4N2OS
Molecular Weight
164.190000
Exact Mass
164.004434
InChI
InChI=1S/C7H4N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-4H
InChIKey
GEFIFDVQYCPLHC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
42.8
TPSA
42.85
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.3
Consensus LogP
1.37
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-2.65
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
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