6-bromopyridazine-3-carboxylic acid

• ChemBase ID: 264424
• Molecular Formular: C5H3BrN2O2
• Molecular Mass: 202.99352
• Monoisotopic Mass: 201.93778935
• SMILES: c1(nnc(cc1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nn1)Br
• InChI: InChI=1S/C5H3BrN2O2/c6-4-2-1-3(5(9)10)7-8-4/h1-2H,(H,9,10)
• InChIKey: QYLYERSOVJIZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-bromopyridazine-3-carboxylic acid
• Synonyms: 6-bromopyridazine-3-carboxylic acid; 6-BroMo-3-pyridazinecarboxylic acid

Database IDs

• CAS Number: 65202-51-9
• MDL Number: MFCD06200883
• PubChem SID: 164320334
• PubChem CID: 6409849

CALCULATED PROPERTIES

• Acid pKa: 3.3739893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3206303
• LogD (pH = 7.4): -2.6162636
• Log P: 0.79351133
• Molar Refractivity: 39.1136 cm^3
• Polarizability: 14.134197 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.686

Product Information

• Purity: 95%; 97%