methyl 3-(6-methylpyridazin-3-yl)prop-2-ynoate

• ChemBase ID: 276901
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: C(#Cc1nnc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C#Cc1ccc(nn1)C
• InChI: InChI=1S/C9H8N2O2/c1-7-3-4-8(11-10-7)5-6-9(12)13-2/h3-4H,1-2H3
• InChIKey: XNQWKVZWPPFIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(6-methylpyridazin-3-yl)prop-2-ynoate
• IUPAC Traditional name: methyl 3-(6-methylpyridazin-3-yl)prop-2-ynoate
• Synonyms: methyl 3-(6-methylpyridazin-3-yl)prop-2-ynoate

Database IDs

• MDL Number: MFCD19382334
• PubChem SID: 164332811
• PubChem CID: 54594417

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8510736
• LogD (pH = 7.4): 0.8512076
• Log P: 0.8512093
• Molar Refractivity: 45.1433 cm^3
• Polarizability: 17.370655 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.214

Product Information

• Purity: 95%