2-[(6-methylpyridazin-3-yl)oxy]acetic acid

• ChemBase ID: 117823
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1nc(ccc1OCC(=O)O)C
• Canonical SMILES: Cc1ccc(nn1)OCC(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-5-2-3-6(9-8-5)12-4-7(10)11/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: YHAVUYXOLCRZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methylpyridazin-3-yl)oxy]acetic acid
• IUPAC Traditional name: [(6-methylpyridazin-3-yl)oxy]acetic acid
• Synonyms: [(6-methylpyridazin-3-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD16653305
• PubChem SID: 162090003
• PubChem CID: 49657909

CALCULATED PROPERTIES

• Acid pKa: 3.0677533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7193828
• LogD (pH = 7.4): -3.6620789
• Log P: -0.6224157
• Molar Refractivity: 41.2172 cm^3
• Polarizability: 15.304684 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.037

Product Information

• Purity: 95+%