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CAS 104830-08-2 3-(2-CHLORO-PYRIDIN-3-YL)-ACRYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 104830-08-2

3-(2-CHLORO-PYRIDIN-3-YL)-ACRYLIC ACID ETHYL ESTER

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250823 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS104830-08-2
  • Purity/Analytical Methods: >99.0%
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104830-08-2 / ethyl (E)-3-(2-chloro-3-pyridinyl)prop-2-enoate

3-(2-Chloro-pyridin-3-yl)-acrylic acid ethyl ester | ETHYL 3-(2-CHLOROPYRIDIN-3-YL)ACRYLATE | MFCD05663505

Standard CAS: 104830-08-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104830-08-2
Multi CAS
Yes
Molecular Formula
C10H10ClNO2
Molecular Weight
211.640000
Exact Mass
211.040006
SMILES
CCOC(=O)/C=C/C1=C(N=CC=C1)Cl
InChI
InChI=1S/C10H10ClNO2/c1-2-14-9(13)6-5-8-4-3-7-12-10(8)11/h3-7H,2H2,1H3/b6-5+
InChIKey
AXJQCHYUAHBXAK-AATRIKPKSA-N
Synonyms
3-(2-Chloro-pyridin-3-yl)-acrylic acid ethyl ester ETHYL 3-(2-CHLOROPYRIDIN-3-YL)ACRYLATE MFCD05663505 Ethyl (E)-3-(2-chloropyridin-3-yl)prop-2-enoate Ethyl (E)-3-(2-chloropyridin-3-yl)acrylate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
54.91
TPSA
39.19

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
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)
-2.37

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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