1-methyl-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride

• ChemBase ID: 245794
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: c1(n(ccn1)C)C1NCCC1.Cl.Cl
• Canonical SMILES: Cn1ccnc1C1CCCN1.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-11-6-5-10-8(11)7-3-2-4-9-7;;/h5-7,9H,2-4H2,1H3;2*1H
• InChIKey: YCIZNLMAFHYGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144151
• PubChem SID: 164301704
• PubChem CID: 71757802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.668977
• LogD (pH = 7.4): -1.209254
• Log P: 0.32772088
• Molar Refractivity: 43.7708 cm^3
• Polarizability: 17.062243 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): -0.221

Product Information

• Purity: 95%