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CAS 477859-76-0 2-(3-CHLORO-5-TRIFLUOROMETHYL-PYRIDINYL)-MALONIC ACID DIMETHYL ESTER molecular structure lightbox
CAS RN: 477859-76-0

2-(3-CHLORO-5-TRIFLUOROMETHYL-PYRIDINYL)-MALONIC ACID DIMETHYL ESTER

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260606 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS477859-76-0
  • Purity/Analytical Methods: >99.0%
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477859-76-0 / dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate

Standard CAS: 477859-76-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
477859-76-0
Multi CAS
No
Molecular Formula
C11H9CLF3NO4
Molecular Weight
311.640000
Exact Mass
311.017220
InChI
InChI=1S/C11H9ClF3NO4/c1-19-9(17)7(10(18)20-2)8-6(12)3-5(4-16-8)11(13,14)15/h3-4,7H,1-2H3
InChIKey
HITBMJZLAOGWTA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
61.02
TPSA
65.49

LogP / Solubility

WLOGP
2.18
MLOGP
1.93
XLogP3
2.3
Consensus LogP
2.14
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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