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CAS 164173-99-3 4,4′-(1,4-Phenylene)bis(pyridine-2,6-dicarboxylic acid) molecular structure lightbox
CAS RN: 164173-99-3

4,4′-(1,4-Phenylene)bis(pyridine-2,6-dicarboxylic acid)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250320 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINP914173
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164173-99-3 / 4-[4-(2,6-dicarboxy-4-pyridinyl)phenyl]pyridine-2,6-dicarboxylic acid

Standard CAS: 164173-99-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
164173-99-3
Multi CAS
No
Molecular Formula
C20H12N2O8
Molecular Weight
408.300000
Exact Mass
408.059365
SMILES
C1=CC(=CC=C1C2=CC(=NC(=C2)C(=O)O)C(=O)O)C3=CC(=NC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C20H12N2O8/c23-17(24)13-5-11(6-14(21-13)18(25)26)9-1-2-10(4-3-9)12-7-15(19(27)28)22-16(8-12)20(29)30/h1-8H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKey
RYFROVLZZNLBPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
100.74
TPSA
174.98

LogP / Solubility

WLOGP
2.6
MLOGP
2.32
XLogP3
2.5
Consensus LogP
2.47
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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