CAS RN: 1094070-51-5
Methyl 5-aMinoisothiazole-3-carboxylate
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS1094070-51-5
- Purity/Analytical Methods: >99.0%
1094070-51-5 / methyl 5-amino-1,2-thiazole-3-carboxylate
methyl 5-aminoisothiazole-3-carboxylate | Methyl 5-amino-1,2-thiazole-3-carboxylate | 3-Isothiazolecarboxylic acid, 5-amino-, methyl ester
Basic Information
CAS
1094070-51-5
Multi CAS
No
Molecular Formula
C5H6N2O2S
Molecular Weight
158.180000
Exact Mass
158.014999
SMILES
COC(=O)C1=NSC(=C1)N
InChI
InChI=1S/C5H6N2O2S/c1-9-5(8)3-2-4(6)10-7-3/h2H,6H2,1H3
InChIKey
YRGYIZCDBMJMGM-UHFFFAOYSA-N
Synonyms
methyl 5-aminoisothiazole-3-carboxylate
Methyl 5-amino-1,2-thiazole-3-carboxylate
3-Isothiazolecarboxylic acid, 5-amino-, methyl ester
5-Amino-3-Isothiazolecarboxylic acid methyl ester
SCHEMBL3101714
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
37.87
TPSA
65.21
LogP / Solubility
WLOGP
0.51
MLOGP
0.45
XLogP3
0.8
Consensus LogP
0.59
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
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)
-3.32
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
-
-
tetrahydro-4-(methylamino)-2H-Pyran-4-methanol
- CAS RN: 1094072-05-5
- Product Code: SSC-010699
-
-
2-methylpiperidine-2-carboxylic acid hydrochloride
- CAS RN: 1094072-12-4
- Product Code: SSC-010701
-
-
