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CAS 101420-62-6 5-chloropyridine-3,4-dicarboxylic acid molecular structure lightbox
CAS RN: 101420-62-6

5-chloropyridine-3,4-dicarboxylic acid

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Batchno.20250906 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS101420-62-6
  • Purity/Analytical Methods: >99.0%
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101420-62-6 / 5-chloropyridine-3,4-dicarboxylic acid

5-Chloropyridine-3,4-dicarboxylic acid | 3,4-Pyridinedicarboxylic acid, 5-chloro- | 5-Chloropyridine-3,4-dicarboxylicacid

Standard CAS: 101420-62-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101420-62-6
Multi CAS
No
Molecular Formula
C7H4ClNO4
Molecular Weight
201.560000
Exact Mass
200.982885
SMILES
C1=C(C(=C(C=N1)Cl)C(=O)O)C(=O)O
InChI
InChI=1S/C7H4ClNO4/c8-4-2-9-1-3(6(10)11)5(4)7(12)13/h1-2H,(H,10,11)(H,12,13)
InChIKey
ZUGJYIOPGDYHRX-UHFFFAOYSA-N
Synonyms
5-Chloropyridine-3,4-dicarboxylic acid 3,4-Pyridinedicarboxylic acid, 5-chloro- 5-Chloropyridine-3,4-dicarboxylicacid DTXSID40855990 MFCD24448524

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.17
TPSA
87.49

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
0.5
Consensus LogP
0.88
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

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

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