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CAS 38747-02-3 3-(3-Chloro-phenyl)-3-cyano-2-oxo-propionic acid ethyl ester molecular structure lightbox
CAS RN: 38747-02-3

3-(3-Chloro-phenyl)-3-cyano-2-oxo-propionic acid ethyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250827 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS38747-02-3
  • Purity/Analytical Methods: >99.0%
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38747-02-3 / ethyl 3-(3-chlorophenyl)-3-cyano-2-oxopropanoate

Standard CAS: 38747-02-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38747-02-3
Multi CAS
Yes
Molecular Formula
C12H10CLNO3
Molecular Weight
251.660000
Exact Mass
251.034921
InChI
InChI=1S/C12H10ClNO3/c1-2-17-12(16)11(15)10(7-14)8-4-3-5-9(13)6-8/h3-6,10H,2H2,1H3
InChIKey
QUFNXWLCJNRBFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
61.45
TPSA
67.16

LogP / Solubility

WLOGP
2.08
MLOGP
1.84
XLogP3
2.6
Consensus LogP
2.17
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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