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CAS 1060812-13-6 4-Chloro-6-cyanopicolinic acid molecular structure lightbox
CAS RN: 1060812-13-6

4-Chloro-6-cyanopicolinic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250925 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1060812-13-6
  • Purity/Analytical Methods: >99.0%
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1060812-13-6 / 4-chloro-6-cyanopyridine-2-carboxylic acid

4-CHLORO-6-CYANOPICOLINIC ACID | 4-CHLORO-6-CYANOPYRIDINE-2-CARBOXYLIC ACID | SCHEMBL14151161

Standard CAS: 1060812-13-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1060812-13-6
Multi CAS
No
Molecular Formula
C7H3ClN2O2
Molecular Weight
182.560000
Exact Mass
181.988305
SMILES
C1=C(C=C(N=C1C#N)C(=O)O)Cl
InChI
InChI=1S/C7H3ClN2O2/c8-4-1-5(3-9)10-6(2-4)7(11)12/h1-2H,(H,11,12)
InChIKey
OWQNJPIUVJYAKV-UHFFFAOYSA-N
Synonyms
4-CHLORO-6-CYANOPICOLINIC ACID 4-CHLORO-6-CYANOPYRIDINE-2-CARBOXYLIC ACID SCHEMBL14151161 OWQNJPIUVJYAKV-UHFFFAOYSA-N DTXSID401266675

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.92
TPSA
73.98

LogP / Solubility

WLOGP
1.3
MLOGP
1.15
XLogP3
1.4
Consensus LogP
1.28
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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