1-(pyridazin-3-yl)-1,4-diazepane dihydrobromide

• ChemBase ID: 276783
• Molecular Formular: C9H16Br2N4
• Molecular Mass: 340.05814
• Monoisotopic Mass: 337.97417053
• SMILES: N1(c2nnccc2)CCCNCC1.Br.Br
• Canonical SMILES: N1CCCN(CC1)c1cccnn1.Br.Br
• InChI: InChI=1S/C9H14N4.2BrH/c1-3-9(12-11-5-1)13-7-2-4-10-6-8-13;;/h1,3,5,10H,2,4,6-8H2;2*1H
• InChIKey: LPOMMSPMAIPIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridazin-3-yl)-1,4-diazepane dihydrobromide
• IUPAC Traditional name: 1-(pyridazin-3-yl)-1,4-diazepane dihydrobromide
• Synonyms: 1-(pyridazin-3-yl)-1,4-diazepane dihydrobromide

Database IDs

• MDL Number: MFCD19382297
• PubChem SID: 164332693
• PubChem CID: 54594348

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.178097
• LogD (pH = 7.4): -2.1092532
• Log P: 0.0023362066
• Molar Refractivity: 54.1273 cm^3
• Polarizability: 19.686203 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%