2-(2-aminoethyl)-6-(furan-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114058
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1n(c(=O)ccc1c1occc1)CCN
• Canonical SMILES: NCCn1nc(ccc1=O)c1ccco1
• InChI: InChI=1S/C10H11N3O2/c11-5-6-13-10(14)4-3-8(12-13)9-2-1-7-15-9/h1-4,7H,5-6,11H2
• InChIKey: BNEXADZVTPALNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-6-(furan-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-aminoethyl)-6-(furan-2-yl)pyridazin-3-one
• Synonyms: 2-(2-aminoethyl)-6-(2-furyl)pyridazin-3(2{H})-one

Database IDs

• MDL Number: MFCD11984634
• PubChem SID: 162099015
• PubChem CID: 33675847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0440369
• LogD (pH = 7.4): -1.6957392
• Log P: -0.15317853
• Molar Refractivity: 55.9408 cm^3
• Polarizability: 20.75282 Å^3
• Polar Surface Area: 71.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.477

Product Information

• Purity: 95+%