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

• ChemBase ID: 90963
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: n1c2cccnn2cc1C(=O)O
• Canonical SMILES: OC(=O)c1cn2c(n1)cccn2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-4-10-6(9-5)2-1-3-8-10/h1-4H,(H,11,12)
• InChIKey: ONVUCPOYNIOJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-b]pyridazine-2-carboxylic acid
• IUPAC Traditional name: imidazo[1,2-b]pyridazine-2-carboxylic acid
• Synonyms: 2-Carboxyimidazo[1,2-b]pyridazine; Imidazo[1,2-b]pyridazine-2-carboxylic acid 97%

Database IDs

• CAS Number: 160911-42-2
• MDL Number: MFCD08235229
• PubChem SID: 162077667
• PubChem CID: 10583132

CALCULATED PROPERTIES

• Acid pKa: 1.9264585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5899305
• LogD (pH = 7.4): -2.748563
• Log P: -0.19808704
• Molar Refractivity: 50.6578 cm^3
• Polarizability: 14.824727 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant