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

• ChemBase ID: 276390
• Molecular Formular: C14H19Cl2N3
• Molecular Mass: 300.22676
• Monoisotopic Mass: 299.09560298
• SMILES: n1c([nH]cc1c1cc(ccc1)C)C1NCCC1.Cl.Cl
• Canonical SMILES: Cc1cccc(c1)c1c[nH]c(n1)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C14H17N3.2ClH/c1-10-4-2-5-11(8-10)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: GZZDGTYEDOJLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382173
• PubChem SID: 164332300
• PubChem CID: 54594168

CALCULATED PROPERTIES

• Acid pKa: 12.874566
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.44988874
• LogD (pH = 7.4): 0.9051243
• Log P: 2.650542
• Molar Refractivity: 68.6795 cm^3
• Polarizability: 28.091599 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.36

Product Information

• Purity: 95%