6-chloropyridazine-3-carboxylic acid

• ChemBase ID: 24805
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1(nnc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nn1)Cl
• InChI: InChI=1S/C5H3ClN2O2/c6-4-2-1-3(5(9)10)7-8-4/h1-2H,(H,9,10)
• InChIKey: HHGZQZULOHYEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-chloropyridazine-3-carboxylic acid
• Synonyms: 3-Carboxy-6-chloropyridazine; 6-Chloropyridazine-3-carboxylic acid 97%; 3-Chloropyridazine-6-carboxylic Acid; 6-Chloro-3-pyridazinecarboxylic Acid; 6-Chloropyridazine-3-carboxylic acid

Database IDs

• CAS Number: 5096-73-1
• MDL Number: MFCD00160464
• PubChem SID: 160988112
• PubChem CID: 6415762

CALCULATED PROPERTIES

• Acid pKa: 3.442746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4046936
• LogD (pH = 7.4): -2.7486725
• Log P: 0.64345855
• Molar Refractivity: 36.5147 cm^3
• Polarizability: 13.0339365 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%; min 98%

DETAILS

Toronto Research Chemicals - C380550

A pyradazine derivative used in the preparation of stearoyl-CoA desaturase inhibitors.

REFERENCES

• Isabel, E. et al.: Bioorg. Med. Chem. Lett., 21, 479 (2011)