5-(ethylamino)-2,3-dihydropyridazin-3-one

• ChemBase ID: 237940
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1c(=O)[nH]ncc1NCC
• Canonical SMILES: CCNc1cn[nH]c(=O)c1
• InChI: InChI=1S/C6H9N3O/c1-2-7-5-3-6(10)9-8-4-5/h3-4H,2H2,1H3,(H2,7,9,10)
• InChIKey: BQNSAHDUXQHNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethylamino)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(ethylamino)-2H-pyridazin-3-one
• Synonyms: 5-(ethylamino)-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD22391951
• PubChem SID: 164293850
• PubChem CID: 68165175

CALCULATED PROPERTIES

• Acid pKa: 10.381135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6476028
• LogD (pH = 7.4): -0.64799136
• Log P: -0.6475896
• Molar Refractivity: 39.109 cm^3
• Polarizability: 13.914051 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.724

Product Information

• Purity: 95%