3-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-4-yl]pyridine trihydrochloride

• ChemBase ID: 241317
• Molecular Formular: C13H19Cl3N4O
• Molecular Mass: 353.67516
• Monoisotopic Mass: 352.06244429
• SMILES: n1c([nH]cc1c1cnccc1)C1NCC(C1)OC.Cl.Cl.Cl
• Canonical SMILES: COC1CNC(C1)c1[nH]cc(n1)c1cccnc1.Cl.Cl.Cl
• InChI: InChI=1S/C13H16N4O.3ClH/c1-18-10-5-11(15-7-10)13-16-8-12(17-13)9-3-2-4-14-6-9;;;/h2-4,6,8,10-11,15H,5,7H2,1H3,(H,16,17);3*1H
• InChIKey: OJHSNXISIZYIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-4-yl]pyridine trihydrochloride
• IUPAC Traditional name: 3-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-4-yl]pyridine trihydrochloride
• Synonyms: 3-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-4-yl]pyridine trihydrochloride

Database IDs

• MDL Number: MFCD22421853
• PubChem SID: 164297227
• PubChem CID: 71756760

CALCULATED PROPERTIES

• Acid pKa: 12.497162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3262775
• LogD (pH = 7.4): -0.6049845
• Log P: 0.41487697
• Molar Refractivity: 67.5505 cm^3
• Polarizability: 27.899872 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.023

Product Information

• Purity: 95%