pyrrolo[1,2-b]pyridazine-7-carboxylic acid

• ChemBase ID: 247431
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(n2c(cc1)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2n1nccc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)7-4-3-6-2-1-5-9-10(6)7/h1-5H,(H,11,12)
• InChIKey: ZUDMJBKRAYBLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolo[1,2-b]pyridazine-7-carboxylic acid
• IUPAC Traditional name: pyrrolo[1,2-b]pyridazine-7-carboxylic acid
• Synonyms: pyrrolo[1,2-b]pyridazine-7-carboxylic acid

Database IDs

• MDL Number: MFCD18915078
• PubChem SID: 164303341
• PubChem CID: 71758221

CALCULATED PROPERTIES

• Acid pKa: 3.727332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7039844
• LogD (pH = 7.4): -2.2187006
• Log P: 0.95007277
• Molar Refractivity: 53.1116 cm^3
• Polarizability: 16.301033 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%