1-({6-chloroimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepane dihydrochloride

• ChemBase ID: 266918
• Molecular Formular: C13H19Cl3N4
• Molecular Mass: 337.67576
• Monoisotopic Mass: 336.06752967
• SMILES: n12c(nc(c1)CN1CCCNCC1)ccc(c2)Cl.Cl.Cl
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)CN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C13H17ClN4.2ClH/c14-11-2-3-13-16-12(10-18(13)8-11)9-17-6-1-4-15-5-7-17;;/h2-3,8,10,15H,1,4-7,9H2;2*1H
• InChIKey: OGOPBRNAZYAYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({6-chloroimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-({6-chloroimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepane dihydrochloride
• Synonyms: 1-({6-chloroimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD16040094
• PubChem SID: 164322828
• PubChem CID: 47002872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9925292
• LogD (pH = 7.4): -1.6260409
• Log P: 0.91049415
• Molar Refractivity: 74.3825 cm^3
• Polarizability: 28.528065 Å^3
• Polar Surface Area: 32.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.859

Product Information

• Purity: 95%