![CAS 104857-29-6 Isothiazolo[5,4-b]pyridin-3(2H)-one, 2-(4-methoxyphenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/104857-29-6.gif)
CAS RN: 104857-29-6
Isothiazolo[5,4-b]pyridin-3(2H)-one, 2-(4-methoxyphenyl)-
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6 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250224 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20250623 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20250425 | 1ml | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20250805 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20250303 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250831 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS104857-29-6
- Purity/Analytical Methods: >99.0%
104857-29-6 / 2-(4-methoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
NSC 694621 | NSC694621 | CHEMBL95284
Basic Information
CAS
104857-29-6
Multi CAS
No
Molecular Formula
C13H10N2O2S
Molecular Weight
258.300000
Exact Mass
258.046299
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(S2)N=CC=C3
InChI
InChI=1S/C13H10N2O2S/c1-17-10-6-4-9(5-7-10)15-13(16)11-3-2-8-14-12(11)18-15/h2-8H,1H3
InChIKey
AZVIMHSUSDTTCB-UHFFFAOYSA-N
Synonyms
NSC 694621
NSC694621
CHEMBL95284
2-(4-Methoxyphenyl)isothiazolo[5,4-b]pyridin-3(2H)-one
orb1689848
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
71.77
TPSA
44.12
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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