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CAS 168846-45-5 (E)-ethyl 3-(benzyloxy)acrylate(WXC09109) molecular structure lightbox
CAS RN: 168846-45-5

(E)-ethyl 3-(benzyloxy)acrylate(WXC09109)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251110 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS168846-45-5
  • Purity/Analytical Methods: >99.0%
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168846-45-5 / ethyl (E)-3-phenylmethoxyprop-2-enoate

Standard CAS: 168846-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168846-45-5
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
CCOC(=O)/C=C/OCC1=CC=CC=C1
InChI
InChI=1S/C12H14O3/c1-2-15-12(13)8-9-14-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
InChIKey
YDELNQUDLFIEOJ-CMDGGOBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
57
TPSA
35.53

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.49
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)
-2.36

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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