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CAS 78926-01-9 ethyl 2-p-tolylpropanoate molecular structure lightbox
CAS RN: 78926-01-9

ethyl 2-p-tolylpropanoate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251204 200mg / 1g / 5g / 25g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS78926-01-9
  • Purity/Analytical Methods: >99.0%
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78926-01-9 / ethyl 2-(4-methylphenyl)propanoate

Standard CAS: 78926-01-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78926-01-9
Multi CAS
Yes
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
InChI
InChI=1S/C12H16O2/c1-4-14-12(13)10(3)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3
InChIKey
YOMWWINHWVYWKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
56.23
TPSA
26.3

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
3
Consensus LogP
2.67
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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

Drug-likeness / Medicinal Chemistry

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

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