CAS RN: 15901-51-6
ethyl 3-methylisothiazole-4-carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: starshine_CAS15901-51-6
- Purity/Analytical Methods: >99.0%
15901-51-6 / ethyl 3-methyl-1,2-thiazole-4-carboxylate
Basic Information
CAS
15901-51-6
Multi CAS
No
Molecular Formula
C7H9NO2S
Molecular Weight
171.220000
Exact Mass
171.035400
SMILES
CCOC(=O)C1=CSN=C1C
InChI
InChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-11-8-5(6)2/h4H,3H2,1-2H3
InChIKey
JZUYUZCELBUBSC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
42.81
TPSA
39.19
LogP / Solubility
WLOGP
1.63
MLOGP
1.43
XLogP3
1.6
Consensus LogP
1.55
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
Methyl nicotinate 1-oxide
- CAS RN: 15905-18-7
- Product Code: starshine_CAS15905-18-7
- Purity/Analytical method: >99.0%
-
3-[BIS(METHYLSULFANYL)METHYLENE]-2,4-PENTANEDIONE
- CAS RN: 15908-50-6
- Product Code: SSC-067170
-
5-CYANO-2-METHYL-6-(METHYLTHIO)PYRIMIDIN-4(3H)-ONE
- CAS RN: 15908-63-1
- Product Code: SSC-067171
![CAS 15908-50-6 3-[BIS(METHYLSULFANYL)METHYLENE]-2,4-PENTANEDIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/15908-50-6.gif)
