4-(3-methoxyphenyl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride

• ChemBase ID: 236048
• Molecular Formular: C14H19Cl2N3O
• Molecular Mass: 316.22616
• Monoisotopic Mass: 315.0905176
• SMILES: n1c([nH]cc1c1cc(OC)ccc1)C1NCCC1.Cl.Cl
• Canonical SMILES: COc1cccc(c1)c1c[nH]c(n1)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C14H17N3O.2ClH/c1-18-11-5-2-4-10(8-11)13-9-16-14(17-13)12-6-3-7-15-12;;/h2,4-5,8-9,12,15H,3,6-7H2,1H3,(H,16,17);2*1H
• InChIKey: NIDWUVQRMVPYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196501
• PubChem SID: 164291958
• PubChem CID: 71755631

CALCULATED PROPERTIES

• Acid pKa: 12.788854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.120249
• LogD (pH = 7.4): 0.23643719
• Log P: 1.9794493
• Molar Refractivity: 70.1015 cm^3
• Polarizability: 28.801945 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%