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CAS 1415132-09-0 (E)-ethyl 3-(5-methylpyridin-2-yl)acrylate molecular structure lightbox
CAS RN: 1415132-09-0

(E)-ethyl 3-(5-methylpyridin-2-yl)acrylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1415132-09-0
  • Purity/Analytical Methods: >99.0%
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1415132-09-0 / ethyl (E)-3-(5-methyl-2-pyridinyl)prop-2-enoate

Standard CAS: 1415132-09-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415132-09-0
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
SMILES
CCOC(=O)/C=C/C1=NC=C(C=C1)C
InChI
InChI=1S/C11H13NO2/c1-3-14-11(13)7-6-10-5-4-9(2)8-12-10/h4-8H,3H2,1-2H3/b7-6+
InChIKey
MNWGHICRWMFWAT-VOTSOKGWSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
54.64
TPSA
39.19

LogP / Solubility

WLOGP
1.97
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.87
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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