1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine dihydrochloride

• ChemBase ID: 273457
• Molecular Formular: C14H19Cl2N3O2
• Molecular Mass: 332.22556
• Monoisotopic Mass: 331.08543222
• SMILES: n1c([nH]cc1c1cc2c(OCO2)cc1)C(N)C(C)C.Cl.Cl
• Canonical SMILES: CC(C(c1[nH]cc(n1)c1ccc2c(c1)OCO2)N)C.Cl.Cl
• InChI: InChI=1S/C14H17N3O2.2ClH/c1-8(2)13(15)14-16-6-10(17-14)9-3-4-11-12(5-9)19-7-18-11;;/h3-6,8,13H,7,15H2,1-2H3,(H,16,17);2*1H
• InChIKey: XREHAEVWIOACEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine dihydrochloride
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine dihydrochloride
• Synonyms: 1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18785478
• PubChem SID: 164329367
• PubChem CID: 53522730

CALCULATED PROPERTIES

• Acid pKa: 12.875623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.548157
• LogD (pH = 7.4): 1.0454261
• Log P: 2.1662793
• Molar Refractivity: 70.8338 cm^3
• Polarizability: 29.448662 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.298

Product Information

• Purity: 95%