{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methanamine hydrochloride

• ChemBase ID: 55863
• Molecular Formular: C6H7Cl2N5
• Molecular Mass: 220.05928
• Monoisotopic Mass: 219.00785061
• SMILES: n1c(ccc2n1c(nn2)CN)Cl.Cl
• Canonical SMILES: NCc1nnc2n1nc(Cl)cc2.Cl
• InChI: InChI=1S/C6H6ClN5.ClH/c7-4-1-2-5-9-10-6(3-8)12(5)11-4;/h1-2H,3,8H2;1H
• InChIKey: ZQJNZIJFXOITQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methanamine hydrochloride
• IUPAC Traditional name: {6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methanamine hydrochloride
• Synonyms: [(6-Chloro[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD19103499
• PubChem SID: 162060626
• PubChem CID: 56773816

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5517366
• LogD (pH = 7.4): -0.8626989
• Log P: -0.2843223
• Molar Refractivity: 57.6563 cm^3
• Polarizability: 16.907574 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false