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CAS 1257520-11-8 (E)-methyl 4-(4-cyanophenyl)-2-oxobut-3-enoate molecular structure lightbox
CAS RN: 1257520-11-8

(E)-methyl 4-(4-cyanophenyl)-2-oxobut-3-enoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260207 250mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1257520-11-8
  • Purity/Analytical Methods: >99.0%
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1257520-11-8 / methyl (E)-4-(4-cyanophenyl)-2-oxobut-3-enoate

Standard CAS: 1257520-11-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1257520-11-8
Multi CAS
No
Molecular Formula
C12H9NO3
Molecular Weight
215.200000
Exact Mass
215.058243
SMILES
COC(=O)C(=O)/C=C/C1=CC=C(C=C1)C#N
InChI
InChI=1S/C12H9NO3/c1-16-12(15)11(14)7-6-9-2-4-10(8-13)5-3-9/h2-7H,1H3/b7-6+
InChIKey
TWSUJOKSRUZEGR-VOTSOKGWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
57.21
TPSA
67.16

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
1.8
Consensus LogP
1.42
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-3.1

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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