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CAS 401566-69-6 Ethyl 5,6-Dichloronicotinate molecular structure lightbox
CAS RN: 401566-69-6

Ethyl 5,6-Dichloronicotinate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250512 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: ICTD2772
  • Purity/Analytical Methods: >98.0%(GC)
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401566-69-6 / ethyl 5,6-dichloropyridine-3-carboxylate

Standard CAS: 401566-69-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
401566-69-6
Multi CAS
No
Molecular Formula
C8H7CL2NO2
Molecular Weight
220.050000
Exact Mass
218.985384
InChI
InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-3-6(9)7(10)11-4-5/h3-4H,2H2,1H3
InChIKey
WGQSPCCCBKQNEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.21
TPSA
39.19

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.7
Consensus LogP
2.51
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.24

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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