ethyl 2-(6-oxo-1,6-dihydropyridazin-1-yl)acetate

• ChemBase ID: 114452
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: n1(c(=O)cccn1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1ncccc1=O
• InChI: InChI=1S/C8H10N2O3/c1-2-13-8(12)6-10-7(11)4-3-5-9-10/h3-5H,2,6H2,1H3
• InChIKey: ZIRHWJVYWVLEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-oxo-1,6-dihydropyridazin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(6-oxopyridazin-1-yl)acetate
• Synonyms: Ethyl (6-oxopyridazin-1(6H)-yl)acetate

Database IDs

• MDL Number: MFCD16631569
• PubChem SID: 162099521
• PubChem CID: 45496282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.34861135
• LogD (pH = 7.4): -0.34861135
• Log P: -0.34861135
• Molar Refractivity: 46.4599 cm^3
• Polarizability: 17.282248 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.263

Product Information

• Purity: 95+%