2-(pyrrolidin-2-yl)-4-(thiophen-2-yl)-1H-imidazole dihydrochloride

• ChemBase ID: 273967
• Molecular Formular: C11H15Cl2N3S
• Molecular Mass: 292.2279
• Monoisotopic Mass: 291.03637386
• SMILES: n1c(c2sccc2)c[nH]c1C1NCCC1.Cl.Cl
• Canonical SMILES: C1CNC(C1)c1[nH]cc(n1)c1cccs1.Cl.Cl
• InChI: InChI=1S/C11H13N3S.2ClH/c1-3-8(12-5-1)11-13-7-9(14-11)10-4-2-6-15-10;;/h2,4,6-8,12H,1,3,5H2,(H,13,14);2*1H
• InChIKey: MJFOYCXYFXQMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785589
• PubChem SID: 164329877
• PubChem CID: 54592987

CALCULATED PROPERTIES

• Acid pKa: 11.9537325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1768361
• LogD (pH = 7.4): 0.19781086
• Log P: 1.9142686
• Molar Refractivity: 60.5282 cm^3
• Polarizability: 24.926031 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%