6-(4-bromo-1H-pyrazol-1-yl)pyridazine-3-carboxylic acid

• ChemBase ID: 234986
• Molecular Formular: C8H5BrN4O2
• Molecular Mass: 269.0549
• Monoisotopic Mass: 267.95958742
• SMILES: n1(ncc(c1)Br)c1nnc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(nn1)n1cc(cn1)Br
• InChI: InChI=1S/C8H5BrN4O2/c9-5-3-10-13(4-5)7-2-1-6(8(14)15)11-12-7/h1-4H,(H,14,15)
• InChIKey: SIYBZWBTUMKSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromo-1H-pyrazol-1-yl)pyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-bromopyrazol-1-yl)pyridazine-3-carboxylic acid
• Synonyms: 6-(4-bromo-1H-pyrazol-1-yl)pyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12779159
• PubChem SID: 164290896
• PubChem CID: 61036305

CALCULATED PROPERTIES

• Acid pKa: 3.671936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57593155
• LogD (pH = 7.4): -2.0554326
• Log P: 1.2682654
• Molar Refractivity: 56.9466 cm^3
• Polarizability: 20.439684 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.196

Product Information

• Purity: 95%