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CAS 33567-53-2 Methyl 3-(2-methoxyphenyl)oxirane-2-carboxylate molecular structure lightbox
CAS RN: 33567-53-2

Methyl 3-(2-methoxyphenyl)oxirane-2-carboxylate

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  • Product code: starshine_CAS33567-53-2
  • Purity/Analytical Methods: >99.0%
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33567-53-2 / methyl 3-(2-methoxyphenyl)oxirane-2-carboxylate

Standard CAS: 33567-53-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33567-53-2
Multi CAS
Yes
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
InChI
InChI=1S/C11H12O4/c1-13-8-6-4-3-5-7(8)9-10(15-9)11(12)14-2/h3-6,9-10H,1-2H3
InChIKey
BRZNUGSVQMGEQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
52.62
TPSA
48.06

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-3.06

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
2.5

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