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

• ChemBase ID: 114469
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1n(c(=O)ccc1c1occc1)CCCN
• Canonical SMILES: NCCCn1nc(ccc1=O)c1ccco1
• InChI: InChI=1S/C11H13N3O2/c12-6-2-7-14-11(15)5-4-9(13-14)10-3-1-8-16-10/h1,3-5,8H,2,6-7,12H2
• InChIKey: QJMIKZKSVFIIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091651
• PubChem SID: 162099530
• PubChem CID: 52903518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1016164
• LogD (pH = 7.4): -2.3756242
• Log P: -0.09321878
• Molar Refractivity: 60.8062 cm^3
• Polarizability: 22.586632 Å^3
• Polar Surface Area: 71.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.035

Product Information

• Purity: 95%