methyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate

• ChemBase ID: 64540
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: c1(nc2n(c1)nc(cc2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cn2c(n1)ccc(n2)Cl
• InChI: InChI=1S/C8H6ClN3O2/c1-14-8(13)5-4-12-7(10-5)3-2-6(9)11-12/h2-4H,1H3
• InChIKey: FGCGSZAYZOLZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate
• IUPAC Traditional name: methyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate
• Synonyms: 6-Chloroimidazo[1,2-b]pyridazine-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 572910-59-9
• MDL Number: MFCD11044753
• PubChem SID: 162030279
• PubChem CID: 37818753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6654212
• LogD (pH = 7.4): 1.6665078
• Log P: 1.6665218
• Molar Refractivity: 61.293 cm^3
• Polarizability: 18.902542 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%