pyrazolo[1,5-a]pyridine-2,3-dicarboxylic acid

• ChemBase ID: 77144
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: n12ccccc1c(c(n2)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1C(=O)O)cccc2
• InChI: InChI=1S/C9H6N2O4/c12-8(13)6-5-3-1-2-4-11(5)10-7(6)9(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: ALJPZXOFRCWHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazolo[1,5-a]pyridine-2,3-dicarboxylic acid
• IUPAC Traditional name: pyrazolo[1,5-a]pyridine-2,3-dicarboxylic acid
• Synonyms: Pyrazolo[1,5-a]pyridine-2,3-dicarboxylic acid 97%

Database IDs

• CAS Number: 63237-87-6
• MDL Number: MFCD06797491
• PubChem SID: 162042018
• PubChem CID: 7127822

CALCULATED PROPERTIES

• Acid pKa: 3.338302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7614154
• LogD (pH = 7.4): -4.8229065
• Log P: 1.2041991
• Molar Refractivity: 60.1183 cm^3
• Polarizability: 18.74511 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-218.5°C

Safety Information

• Storage Warning: Harmful