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CAS 37051-41-5 ethyl 2-bromo-2-o-tolylacetate molecular structure lightbox
CAS RN: 37051-41-5

ethyl 2-bromo-2-o-tolylacetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251231 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS37051-41-5
  • Purity/Analytical Methods: >99.0%
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37051-41-5 / ethyl 2-bromo-2-(2-methylphenyl)acetate

Standard CAS: 37051-41-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
37051-41-5
Multi CAS
No
Molecular Formula
C11H13BRO2
Molecular Weight
257.120000
Exact Mass
256.009890
InChI
InChI=1S/C11H13BrO2/c1-3-14-11(13)10(12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3
InChIKey
WSHAGPCQJGMMGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
59.48
TPSA
26.3

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
3.3
Consensus LogP
2.98
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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