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CAS 1415565-98-8 (Z)-3-(Methoxycarbonyl)-4-(pyridin-3-yl)but-3-enoic acid molecular structure lightbox
CAS RN: 1415565-98-8

(Z)-3-(Methoxycarbonyl)-4-(pyridin-3-yl)but-3-enoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250222 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1415565-98-8
  • Purity/Analytical Methods: >99.0%
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1415565-98-8 / (Z)-3-methoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid

Standard CAS: 1415565-98-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415565-98-8
Multi CAS
No
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
SMILES
COC(=O)/C(=C\C1=CN=CC=C1)/CC(=O)O
InChI
InChI=1S/C11H11NO4/c1-16-11(15)9(6-10(13)14)5-8-3-2-4-12-7-8/h2-5,7H,6H2,1H3,(H,13,14)/b9-5-
InChIKey
FZOMEEPZIQGXTL-UITAMQMPSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.48
TPSA
76.49

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
0.6
Consensus LogP
0.9
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-3.28

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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