CAS RN: 129058-56-6
2-Benzothiazolecarboxylicacid,6-hydroxy-,methylester(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.20250628 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS129058-56-6
- Purity/Analytical Methods: >99.0%
129058-56-6 / methyl 6-hydroxy-1,3-benzothiazole-2-carboxylate
Basic Information
CAS
129058-56-6
Multi CAS
No
Molecular Formula
C9H7NO3S
Molecular Weight
209.220000
Exact Mass
209.014664
SMILES
COC(=O)C1=NC2=C(S1)C=C(C=C2)O
InChI
InChI=1S/C9H7NO3S/c1-13-9(12)8-10-6-3-2-5(11)4-7(6)14-8/h2-4,11H,1H3
InChIKey
IWSSOCLICUPGAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
52.62
TPSA
59.42
LogP / Solubility
WLOGP
1.79
MLOGP
1.57
XLogP3
2.4
Consensus LogP
1.92
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >99.0%
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[2,2′:6′,2”]TERPYRIDINE-6,6”-DICARBONITRILE
- CAS RN: 129077-54-9
- Product Code: starshine_CAS129077-54-9
- Purity/Analytical method: >99.0%
![CAS 129077-54-9 [2,2′:6′,2”]TERPYRIDINE-6,6”-DICARBONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/129077-54-9.gif)