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CAS 80099-98-5 6-Chloropicolinoyl chloride molecular structure lightbox
CAS RN: 80099-98-5

6-Chloropicolinoyl chloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260502 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINC899294
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80099-98-5 / 6-chloropyridine-2-carbonyl chloride

Standard CAS: 80099-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80099-98-5
Multi CAS
No
Molecular Formula
C6H3CL2NO
Molecular Weight
176.000000
Exact Mass
174.959169
InChI
InChI=1S/C6H3Cl2NO/c7-5-3-1-2-4(9-5)6(8)10/h1-3H
InChIKey
INDXGKMKACLIJS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.43
TPSA
29.96

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.7
Consensus LogP
2.22
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.29

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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