CAS RN: 91159-88-5
1H-Benzotriazole-6-sulfonic acid
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS91159-88-5
- Purity/Analytical Methods: >99.0%
91159-88-5 / 2H-benzotriazole-5-sulfonic acid
Basic Information
CAS
91159-88-5
Multi CAS
No
Molecular Formula
C6H5N3O3S
Molecular Weight
199.190000
Exact Mass
199.005162
InChI
InChI=1S/C6H5N3O3S/c10-13(11,12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)(H,10,11,12)
InChIKey
VFWJHCOPTQCMPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.7
TPSA
95.94
LogP / Solubility
WLOGP
0.2
MLOGP
0.18
XLogP3
-0.2
Consensus LogP
0.06
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.79
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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