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Chemical structure of A 438079 hydrochloride

GC13733

A 438079 hydrochloride

Also known as 3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;hydrochloride

An antagonist of the nucleotide receptor P2X7

ChemicalCAS899431-18-6MW342.61FormulaC13H10Cl3N5
CAS number
899431-18-6
Molecular weight
342.61
Formula
C13H10Cl3N5
Solubility
≥ 34·3 mg/mL in DMSO, ≥ 49·8 mg/mL in EtOH with ultrasonic and warming, ≥ 94 mg/mL in Water
InChIKey
MBTJFFMIPPMRGR-UHFFFAOYSA-N
Catalogue number
GC13733
Brand
GLPBIO
Computed properties PubChem CID 11688742 · TPSA 56.5 Ų · H-bond donors 1 · H-bond acceptors 4
TPSA
56.5 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
21

SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=NN=NN2CC3=CN=CC=C3.Cl

Computed descriptors from PubChem (CID 11688742), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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