6-chloro-3-methoxy-2H,3H-imidazo[1,2-b]pyridazine hydrochloride

• ChemBase ID: 55867
• Molecular Formular: C7H9Cl2N3O
• Molecular Mass: 222.07186
• Monoisotopic Mass: 221.01226728
• SMILES: c1(nn2c(=NCC2OC)cc1)Cl.Cl
• Canonical SMILES: COC1CN=c2n1nc(Cl)cc2.Cl
• InChI: InChI=1S/C7H8ClN3O.ClH/c1-12-7-4-9-6-3-2-5(8)10-11(6)7;/h2-3,7H,4H2,1H3;1H
• InChIKey: URPIVHKMCJYGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methoxy-2H,3H-imidazo[1,2-b]pyridazine hydrochloride
• IUPAC Traditional name: 6-chloro-3-methoxy-2H,3H-imidazo[1,2-b]pyridazine hydrochloride
• Synonyms: 6-Chloro-3-methoxy-2,3-dihydroimidazo-[1,2-b]pyridazine hydrochloride

Database IDs

• MDL Number: MFCD19103506
• PubChem SID: 162060630
• PubChem CID: 56773820

CALCULATED PROPERTIES

• Acid pKa: 17.774862
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.70636356
• LogD (pH = 7.4): 0.70636445
• Log P: 0.70636445
• Molar Refractivity: 46.4074 cm^3
• Polarizability: 17.143988 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false