imidazo[1,2-b]pyridazine-6-carboxylic acid

• ChemBase ID: 63295
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: n1c(C(=O)O)ccc2nccn12
• Canonical SMILES: OC(=O)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-1-2-6-8-3-4-10(6)9-5/h1-4H,(H,11,12)
• InChIKey: KHNNSMFTHAZLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-b]pyridazine-6-carboxylic acid
• IUPAC Traditional name: imidazo[1,2-b]pyridazine-6-carboxylic acid
• Synonyms: Imidazo[1,2-b]pyridazine-6-carboxylic acid

Database IDs

• CAS Number: 769109-13-9
• MDL Number: MFCD11044772
• PubChem SID: 162029034
• PubChem CID: 10536007

CALCULATED PROPERTIES

• Acid pKa: 2.395444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3539773
• LogD (pH = 7.4): -2.693743
• Log P: 0.04503054
• Molar Refractivity: 50.6578 cm^3
• Polarizability: 14.824622 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%