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

• ChemBase ID: 246233
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: c1(ncc[nH]1)C1NCCC1.Cl.Cl
• Canonical SMILES: C1CNC(C1)c1ncc[nH]1.Cl.Cl
• InChI: InChI=1S/C7H11N3.2ClH/c1-2-6(8-3-1)7-9-4-5-10-7;;/h4-6,8H,1-3H2,(H,9,10);2*1H
• InChIKey: YKIIUYRGTMSSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144259
• PubChem SID: 164302143
• PubChem CID: 71757922

CALCULATED PROPERTIES

• Acid pKa: 12.543325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8776002
• LogD (pH = 7.4): -1.4264566
• Log P: 0.10404483
• Molar Refractivity: 38.8741 cm^3
• Polarizability: 15.301506 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -0.237

Product Information

• Purity: 95%