1-(6-methylpyridazin-3-yl)-1,4-diazepane dihydrobromide

• ChemBase ID: 274166
• Molecular Formular: C10H18Br2N4
• Molecular Mass: 354.08472
• Monoisotopic Mass: 351.9898206
• SMILES: n1c(N2CCCNCC2)ccc(n1)C.Br.Br
• Canonical SMILES: Cc1ccc(nn1)N1CCNCCC1.Br.Br
• InChI: InChI=1S/C10H16N4.2BrH/c1-9-3-4-10(13-12-9)14-7-2-5-11-6-8-14;;/h3-4,11H,2,5-8H2,1H3;2*1H
• InChIKey: REOKEUQCSNPFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridazin-3-yl)-1,4-diazepane dihydrobromide
• IUPAC Traditional name: 1-(6-methylpyridazin-3-yl)-1,4-diazepane dihydrobromide
• Synonyms: 1-(6-methylpyridazin-3-yl)-1,4-diazepane dihydrobromide

Database IDs

• MDL Number: MFCD18785620
• PubChem SID: 164330076
• PubChem CID: 54593049

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0592449
• LogD (pH = 7.4): -1.9961101
• Log P: 0.13370638
• Molar Refractivity: 58.7188 cm^3
• Polarizability: 21.45065 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.23

Product Information

• Purity: 95%