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

• ChemBase ID: 50888
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: n1c(N(CC(=O)O)C)ccc(n1)C
• Canonical SMILES: CN(c1ccc(nn1)C)CC(=O)O
• InChI: InChI=1S/C8H11N3O2/c1-6-3-4-7(10-9-6)11(2)5-8(12)13/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: YMFZAIDZVLPUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(6-methylpyridazin-3-yl)amino]acetic acid
• IUPAC Traditional name: [methyl(6-methylpyridazin-3-yl)amino]acetic acid
• Synonyms: [Methyl-(6-methyl-pyridazin-3-yl)-amino]-acetic acid

Database IDs

• MDL Number: MFCD11982859
• PubChem SID: 162055651
• PubChem CID: 45917938

CALCULATED PROPERTIES

• Acid pKa: 4.5137234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7825958
• LogD (pH = 7.4): -3.2324212
• Log P: -0.9684472
• Molar Refractivity: 49.1826 cm^3
• Polarizability: 17.54963 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false