CAS RN: 950603-70-0
ethyl 5-(4-Aminophenyl)oxazole-4-carboxylate
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS950603-70-0
- Purity/Analytical Methods: >99.0%
950603-70-0 / ethyl 5-(4-aminophenyl)-1,3-oxazole-4-carboxylate
Basic Information
CAS
950603-70-0
Multi CAS
No
Molecular Formula
C12H12N2O3
Molecular Weight
232.230000
Exact Mass
232.084792
InChI
InChI=1S/C12H12N2O3/c1-2-16-12(15)10-11(17-7-14-10)8-3-5-9(13)6-4-8/h3-7H,2,13H2,1H3
InChIKey
QJLXIUARLYJCRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.31
TPSA
78.35
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
1.9
Consensus LogP
1.95
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
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)
-2.65
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
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