3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine hydrate hydrochloride

• ChemBase ID: 154876
• Molecular Formular: C13H12Cl3N5O
• Molecular Mass: 360.62628
• Monoisotopic Mass: 359.01074307
• SMILES: c1cc(c(c(c1)Cl)Cl)c1nnnn1Cc1cccnc1.O.Cl
• Canonical SMILES: Clc1c(Cl)cccc1c1nnnn1Cc1cccnc1.O.Cl
• InChI: InChI=1S/C13H9Cl2N5.ClH.H2O/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9;;/h1-7H,8H2;1H;1H2
• InChIKey: ZHFJJBAKSROKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine hydrate hydrochloride
• IUPAC Traditional name: 3-{[5-(2,3-dichlorophenyl)-1,2,3,4-tetrazol-1-yl]methyl}pyridine hydrate hydrochloride
• Synonyms: 3-(5-(2,3-dichlorophenyl)-1H-tetrazol-1-yl)methyl pyridine hydrochloride hydrate; A-438079 hydrochloride hydrate

Database IDs

• MDL Number: MFCD17215929
• PubChem SID: 162249014
• PubChem CID: 71312015

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9581017
• LogD (pH = 7.4): 3.0903108
• Log P: 3.092372
• Molar Refractivity: 100.7015 cm^3
• Polarizability: 29.937609 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥50 mg/mL
• Apperance: light tan to tan powder

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H9Cl2N5·HCl · xH2O

DETAILS

Sigma Aldrich - A9736

Biochem/physiol Actions
A-438079 hydrochloride hydrate is a selective P2X7 purinoceptor antagonist in both human and rat with minimal activity at 75 different G-protein-coupled receptors, enzymes, transporters, and ion channels tested.