6-(1H-imidazol-1-yl)pyridazine-3-carboxylic acid

• ChemBase ID: 90909
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1cn(c2ccc(nn2)C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(nn1)n1cncc1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-1-2-7(11-10-6)12-4-3-9-5-12/h1-5H,(H,13,14)
• InChIKey: QEDHNJSBVURTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-imidazol-1-yl)pyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-(imidazol-1-yl)pyridazine-3-carboxylic acid
• Synonyms: 6-(1H-Imidazol-1-yl)pyridazine-3-carboxylic acid 97%; 6-(1H-imidazol-1-yl)pyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06254599
• PubChem SID: 162077618
• PubChem CID: 6416392

CALCULATED PROPERTIES

• Acid pKa: 3.7345204
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0484056
• LogD (pH = 7.4): -3.1248224
• Log P: -1.9884088
• Molar Refractivity: 58.9105 cm^3
• Polarizability: 17.406298 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): -0.194

Product Information

• Purity: 95%