N-(2-chloroethyl)-2H,3H-imidazo[1,2-b]pyridazin-6-amine hydrochloride

• ChemBase ID: 79090
• Molecular Formular: C8H12Cl2N4
• Molecular Mass: 235.11368
• Monoisotopic Mass: 234.04390176
• SMILES: n12nc(NCCCl)ccc1=NCC2.Cl
• Canonical SMILES: ClCCNc1ccc2=NCCn2n1.Cl
• InChI: InChI=1S/C8H11ClN4.ClH/c9-3-4-10-7-1-2-8-11-5-6-13(8)12-7;/h1-2H,3-6H2,(H,10,12);1H
• InChIKey: JQKFOLKMRNWQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroethyl)-2H,3H-imidazo[1,2-b]pyridazin-6-amine hydrochloride
• IUPAC Traditional name: N-(2-chloroethyl)-2H,3H-imidazo[1,2-b]pyridazin-6-amine hydrochloride
• Synonyms: N6-(2-chloroethyl)-2,3-dihydroimidazo[1,2-b]pyridazin-6-amine hydrochloride

Database IDs

• MDL Number: MFCD01313719
• PubChem SID: 162043853
• PubChem CID: 2774681

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4104081
• LogD (pH = 7.4): -0.069413334
• Log P: 0.086455524
• Molar Refractivity: 52.83 cm^3
• Polarizability: 19.361925 Å^3
• Polar Surface Area: 39.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true