CAS RN: 64485-88-7
Ethyl (Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetate
Product Availability
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4 package records3 with current stock1 grade group
- Product code: ICTE0990
- Purity/Analytical Methods: >98.0%(T)(HPLC)
64485-88-7 / ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
Basic Information
CAS
64485-88-7
Multi CAS
Yes
Molecular Formula
C8H11N3O3S
Molecular Weight
229.260000
Exact Mass
229.052112
InChI
InChI=1S/C8H11N3O3S/c1-3-14-7(12)6(11-13-2)5-4-15-8(9)10-5/h4H,3H2,1-2H3,(H2,9,10)
InChIKey
POBMBNPEUPDXRS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
56.71
TPSA
86.8
LogP / Solubility
WLOGP
0.64
MLOGP
0.57
XLogP3
1.6
Consensus LogP
0.94
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
