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CAS 200400-76-6 Ethyl 2-(4′-hydroxyphenyl)-1,3-oxazole-4-carboxylate molecular structure lightbox
CAS RN: 200400-76-6

Ethyl 2-(4′-hydroxyphenyl)-1,3-oxazole-4-carboxylate

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  • Product code: starshine_CAS200400-76-6
  • Purity/Analytical Methods: >99.0%
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200400-76-6 / ethyl 2-(4-hydroxyphenyl)-1,3-oxazole-4-carboxylate

Standard CAS: 200400-76-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
200400-76-6
Multi CAS
No
Molecular Formula
C12H11NO4
Molecular Weight
233.220000
Exact Mass
233.068808
SMILES
CCOC(=O)C1=COC(=N1)C2=CC=C(C=C2)O
InChI
InChI=1S/C12H11NO4/c1-2-16-12(15)10-7-17-11(13-10)8-3-5-9(14)6-4-8/h3-7,14H,2H2,1H3
InChIKey
XILWQVZWGWQRNU-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
59.56
TPSA
72.56

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
2.2
Consensus LogP
2.13
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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