2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

• ChemBase ID: 17088
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1(c(=O)ccc(n1)C)CC(=O)O
• Canonical SMILES: Cc1ccc(=O)n(n1)CC(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-5-2-3-6(10)9(8-5)4-7(11)12/h2-3H,4H2,1H3,(H,11,12)
• InChIKey: COOXMAGVIUSQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid
• IUPAC Traditional name: (3-methyl-6-oxopyridazin-1-yl)acetic acid
• Synonyms: (3-methyl-6-oxo-1(6H)-pyridazinyl)acetic acid; (3-methyl-6-oxopyridazin-1(6H)-yl)acetic acid; (3-Methyl-6-oxo-6H-pyridazin-1-yl)-acetic acid; 2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

Database IDs

• CAS Number: 412018-60-1
• MDL Number: MFCD07186386
• PubChem SID: 160980395
• PubChem CID: 3159587

CALCULATED PROPERTIES

• Acid pKa: 3.6469555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.445279
• LogD (pH = 7.4): -3.92131
• Log P: -0.59523827
• Molar Refractivity: 41.4187 cm^3
• Polarizability: 15.228928 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Partition Coefficient: -0.083
• Hydrophobicity(logP): -1.691

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%