(propan-2-yl)({[1-(pyridazin-3-yl)piperidin-4-yl]methyl})amine dihydrobromide

• ChemBase ID: 283191
• Molecular Formular: C13H24Br2N4
• Molecular Mass: 396.16446
• Monoisotopic Mass: 394.03677079
• SMILES: N1(c2nnccc2)CCC(CNC(C)C)CC1.Br.Br
• Canonical SMILES: CC(NCC1CCN(CC1)c1cccnn1)C.Br.Br
• InChI: InChI=1S/C13H22N4.2BrH/c1-11(2)14-10-12-5-8-17(9-6-12)13-4-3-7-15-16-13;;/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3;2*1H
• InChIKey: AHPGKKLBMFZYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)({[1-(pyridazin-3-yl)piperidin-4-yl]methyl})amine dihydrobromide
• IUPAC Traditional name: isopropyl({[1-(pyridazin-3-yl)piperidin-4-yl]methyl})amine dihydrobromide
• Synonyms: propan-2-yl({[1-(pyridazin-3-yl)piperidin-4-yl]methyl})amine dihydrobromide

Database IDs

• MDL Number: MFCD20441762
• PubChem SID: 180668722
• PubChem CID: 54595661

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8975692
• LogD (pH = 7.4): -1.6703327
• Log P: 1.3560468
• Molar Refractivity: 72.6483 cm^3
• Polarizability: 27.05605 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.695

Product Information

• Purity: 95%