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CAS 62174-97-4 ethyl (E)-3-(m-tolyl)acrylate molecular structure lightbox
CAS RN: 62174-97-4

ethyl (E)-3-(m-tolyl)acrylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250131 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS62174-97-4
  • Purity/Analytical Methods: >99.0%
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62174-97-4 / ethyl 3-(3-methylphenyl)prop-2-enoate

Standard CAS: 62174-97-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62174-97-4
Multi CAS
Yes
Molecular Formula
C12H14O2
Molecular Weight
190.240000
Exact Mass
190.099380
InChI
InChI=1S/C12H14O2/c1-3-14-12(13)8-7-11-6-4-5-10(2)9-11/h4-9H,3H2,1-2H3/b8-7+
InChIKey
QQRJPDCUZPIHFK-BQYQJAHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
56.85
TPSA
26.3

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
3.4
Consensus LogP
2.74
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly 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)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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