1-(6-phenylpyridazin-3-yl)-1,4-diazepane hydrobromide

• ChemBase ID: 273985
• Molecular Formular: C15H19BrN4
• Molecular Mass: 335.24216
• Monoisotopic Mass: 334.07930863
• SMILES: n1nc(ccc1N1CCCNCC1)c1ccccc1.Br
• Canonical SMILES: N1CCCN(CC1)c1ccc(nn1)c1ccccc1.Br
• InChI: InChI=1S/C15H18N4.BrH/c1-2-5-13(6-3-1)14-7-8-15(18-17-14)19-11-4-9-16-10-12-19;/h1-3,5-8,16H,4,9-12H2;1H
• InChIKey: VIJVTWRWKBIKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785593
• PubChem SID: 164329895
• PubChem CID: 54592992

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1447204
• LogD (pH = 7.4): -0.08621046
• Log P: 2.0354118
• Molar Refractivity: 78.8915 cm^3
• Polarizability: 30.689592 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.829

Product Information

• Purity: 95%