CAS RN: 129058-50-0
2-Benzothiazolecarboxylicacid,6-hydroxy-(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.20250910 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS129058-50-0
- Purity/Analytical Methods: >99.0%
129058-50-0 / 6-hydroxy-1,3-benzothiazole-2-carboxylic acid
Basic Information
CAS
129058-50-0
Multi CAS
No
Molecular Formula
C8H5NO3S
Molecular Weight
195.200000
Exact Mass
194.999014
SMILES
C1=CC2=C(C=C1O)SC(=N2)C(=O)O
InChI
InChI=1S/C8H5NO3S/c10-4-1-2-5-6(3-4)13-7(9-5)8(11)12/h1-3,10H,(H,11,12)
InChIKey
XHWLNNUYRRZHSM-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
48.24
TPSA
70.42
LogP / Solubility
WLOGP
1.7
MLOGP
1.5
XLogP3
2.1
Consensus LogP
1.77
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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