2-(2-aminoethyl)-6-(2,5-dimethylfuran-3-yl)-2,3-dihydropyridazin-3-one hydrochloride

• ChemBase ID: 62222
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: c1(c2nn(c(=O)cc2)CCN)c(oc(c1)C)C.Cl
• Canonical SMILES: NCCn1nc(ccc1=O)c1cc(oc1C)C.Cl
• InChI: InChI=1S/C12H15N3O2.ClH/c1-8-7-10(9(2)17-8)11-3-4-12(16)15(14-11)6-5-13;/h3-4,7H,5-6,13H2,1-2H3;1H
• InChIKey: GPQUUNYXUKGDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-6-(2,5-dimethylfuran-3-yl)-2,3-dihydropyridazin-3-one hydrochloride
• IUPAC Traditional name: 2-(2-aminoethyl)-6-(2,5-dimethylfuran-3-yl)pyridazin-3-one hydrochloride
• Synonyms: 2-(2-Amino-ethyl)-6-(2,5-dimethyl-furan-3-yl)-2H-pyridazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD21605850
• PubChem SID: 162027961
• PubChem CID: 71298594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.564916
• LogD (pH = 7.4): -1.2166178
• Log P: 0.325943
• Molar Refractivity: 66.3627 cm^3
• Polarizability: 24.270596 Å^3
• Polar Surface Area: 71.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false