5-{[1,2,4]triazolo[4,3-a]pyrazin-8-yloxy}pyridine-3-carboxylic acid dihydrochloride

• ChemBase ID: 240942
• Molecular Formular: C11H9Cl2N5O3
• Molecular Mass: 330.12686
• Monoisotopic Mass: 329.00824453
• SMILES: c12c(nccn1cnn2)Oc1cc(C(=O)O)cnc1.Cl.Cl
• Canonical SMILES: OC(=O)c1cncc(c1)Oc1nccn2c1nnc2.Cl.Cl
• InChI: InChI=1S/C11H7N5O3.2ClH/c17-11(18)7-3-8(5-12-4-7)19-10-9-15-14-6-16(9)2-1-13-10;;/h1-6H,(H,17,18);2*1H
• InChIKey: YLWAMDZZAMCFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1,2,4]triazolo[4,3-a]pyrazin-8-yloxy}pyridine-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 5-{[1,2,4]triazolo[4,3-a]pyrazin-8-yloxy}pyridine-3-carboxylic acid dihydrochloride
• Synonyms: 5-{[1,2,4]triazolo[4,3-a]pyrazin-8-yloxy}pyridine-3-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD22392238
• PubChem SID: 164296852
• PubChem CID: 71756666

CALCULATED PROPERTIES

• Acid pKa: 3.8668926
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6834848
• LogD (pH = 7.4): -4.188464
• Log P: -1.1932665
• Molar Refractivity: 65.6493 cm^3
• Polarizability: 23.43023 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.175

Product Information

• Purity: 95%