2-(pyridazin-3-yloxy)acetic acid

• ChemBase ID: 114091
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: n1ncccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1cccnn1
• InChI: InChI=1S/C6H6N2O3/c9-6(10)4-11-5-2-1-3-7-8-5/h1-3H,4H2,(H,9,10)
• InChIKey: PKQBTLBHZQOIBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridazin-3-yloxy)acetic acid
• IUPAC Traditional name: (pyridazin-3-yloxy)acetic acid
• Synonyms: (pyridazin-3-yloxy)acetic acid

Database IDs

• CAS Number: 98197-84-3
• MDL Number: MFCD06260680
• PubChem SID: 162100585
• PubChem CID: 6418485

CALCULATED PROPERTIES

• Acid pKa: 2.7112782
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0695555
• LogD (pH = 7.4): -3.8129632
• Log P: -0.5000564
• Molar Refractivity: 36.6257 cm^3
• Polarizability: 13.562431 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.778

Product Information

• Purity: 95+%