6-chloro-2-methylimidazo[1,2-b]pyridazine-3-carboxylic acid

• ChemBase ID: 287278
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: O=C(c1c(C)nc2ccc(Cl)nn12)O
• Canonical SMILES: Clc1ccc2n(n1)c(C(=O)O)c(n2)C
• InChI: InChI=1S/C8H6ClN3O2/c1-4-7(8(13)14)12-6(10-4)3-2-5(9)11-12/h2-3H,1H3,(H,13,14)
• InChIKey: QPUBOGNHAFQPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methylimidazo[1,2-b]pyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-methylimidazo[1,2-b]pyridazine-3-carboxylic acid
• Synonyms: 6-Chloro-2-methylimidazo[1,2-b]pyridazine-3-carboxylic acid

Database IDs

• CAS Number: 14714-22-8
• MDL Number: MFCD08704709
• PubChem SID: 180672809
• PubChem CID: 15669752

CALCULATED PROPERTIES

• Acid pKa: 3.4764903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84355515
• LogD (pH = 7.4): -2.2006464
• Log P: 1.1861486
• Molar Refractivity: 61.3649 cm^3
• Polarizability: 18.599457 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%