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CAS 128408-02-6 ethyl (E)-3-(4-isopropylphenyl)acrylate molecular structure lightbox
CAS RN: 128408-02-6

ethyl (E)-3-(4-isopropylphenyl)acrylate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251025 100mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS128408-02-6
  • Purity/Analytical Methods: >99.0%
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128408-02-6 / ethyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

Standard CAS: 128408-02-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128408-02-6
Multi CAS
No
Molecular Formula
C14H18O2
Molecular Weight
218.290000
Exact Mass
218.130680
SMILES
CCOC(=O)/C=C/C1=CC=C(C=C1)C(C)C
InChI
InChI=1S/C14H18O2/c1-4-16-14(15)10-7-12-5-8-13(9-6-12)11(2)3/h5-11H,4H2,1-3H3/b10-7+
InChIKey
XCRHYAQWBYDRGV-JXMROGBWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
66.2
TPSA
26.3

LogP / Solubility

WLOGP
3.39
MLOGP
2.98
XLogP3
4.1
Consensus LogP
3.49
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
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)
-1.65

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
1.5

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