4-bromo-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 308348
• Molecular Formular: C8H10BrN3O
• Molecular Mass: 244.0885
• Monoisotopic Mass: 243.00072396
• SMILES: c1(c(N2CCCC2)cn[nH]c1=O)Br
• Canonical SMILES: Brc1c(cn[nH]c1=O)N1CCCC1
• InChI: InChI=1S/C8H10BrN3O/c9-7-6(5-10-11-8(7)13)12-3-1-2-4-12/h5H,1-4H2,(H,11,13)
• InChIKey: VQDGSEAYARKYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-bromo-5-(pyrrolidin-1-yl)-2H-pyridazin-3-one
• Synonyms: 4-bromo-5-(1-pyrrolidinyl)-3(2H)-pyridazinone

Database IDs

• CAS Number: 692749-93-2
• MDL Number: MFCD03617663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60984695
• LogD (pH = 7.4): 0.6025189
• Log P: 0.6099414
• Molar Refractivity: 54.8054 cm^3
• Polarizability: 19.741022 Å^3
• Polar Surface Area: 44.7 Å^2