2-(3-aminopropyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114054
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: n1(c(=O)cccn1)CCCN
• Canonical SMILES: NCCCn1ncccc1=O
• InChI: InChI=1S/C7H11N3O/c8-4-2-6-10-7(11)3-1-5-9-10/h1,3,5H,2,4,6,8H2
• InChIKey: VIGUGFSSJHJYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(3-aminopropyl)pyridazin-3-one
• Synonyms: 2-(3-aminopropyl)pyridazin-3(2{H})-one

Database IDs

• MDL Number: MFCD16631561
• PubChem SID: 162099137
• PubChem CID: 33675839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0747185
• LogD (pH = 7.4): -3.3487263
• Log P: -1.0663208
• Molar Refractivity: 43.6728 cm^3
• Polarizability: 16.12433 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.321

Product Information

• Purity: 95+%