4-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride

• ChemBase ID: 273509
• Molecular Formular: C14H17Cl2N3O2
• Molecular Mass: 330.20968
• Monoisotopic Mass: 329.06978216
• SMILES: n1c([nH]cc1c1cc2c(OCO2)cc1)C1NCCC1.Cl.Cl
• Canonical SMILES: C1CNC(C1)c1[nH]cc(n1)c1ccc2c(c1)OCO2.Cl.Cl
• InChI: InChI=1S/C14H15N3O2.2ClH/c1-2-10(15-5-1)14-16-7-11(17-14)9-3-4-12-13(6-9)19-8-18-12;;/h3-4,6-7,10,15H,1-2,5,8H2,(H,16,17);2*1H
• InChIKey: ZKKNICPAKOXQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride
• Synonyms: 4-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride

Database IDs

• MDL Number: MFCD18785497
• PubChem SID: 164329419
• PubChem CID: 53522731

CALCULATED PROPERTIES

• Acid pKa: 12.876724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3400612
• LogD (pH = 7.4): 0.014965523
• Log P: 1.760354
• Molar Refractivity: 69.4052 cm^3
• Polarizability: 28.715855 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.901

Product Information

• Purity: 95%