6-ethoxypyridazine-3-carboxylic acid

• ChemBase ID: 114053
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(nnc(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(nn1)C(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-2-12-6-4-3-5(7(10)11)8-9-6/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: HMNDGPIMVAZVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxypyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-ethoxypyridazine-3-carboxylic acid
• Synonyms: 6-ethoxypyridazine-3-carboxylic acid

Database IDs

• CAS Number: 142054-74-8
• MDL Number: MFCD12152589
• PubChem SID: 162098875
• PubChem CID: 33675835

CALCULATED PROPERTIES

• Acid pKa: 3.550546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3341181
• LogD (pH = 7.4): -2.748132
• Log P: 0.6128309
• Molar Refractivity: 42.1739 cm^3
• Polarizability: 15.359188 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.252

Product Information

• Purity: 95+%