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CAS 34541-74-7 (3E)-4-Phenylbut-3-enoic acid methyl ester molecular structure lightbox
CAS RN: 34541-74-7

(3E)-4-Phenylbut-3-enoic acid methyl ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260515 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Chongqing 8-10 business days Inquiry
  • Product code: LINE921176
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34541-74-7 / methyl (E)-4-phenylbut-3-enoate

Standard CAS: 34541-74-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34541-74-7
Multi CAS
Yes
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
InChI
InChI=1S/C11H12O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+
InChIKey
VOEDRUGFNJEWGQ-VMPITWQZSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
52.11
TPSA
26.3

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
2.4
Consensus LogP
2.22
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.19

Drug-likeness / Medicinal Chemistry

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

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