4-(5-methyl-1H-imidazol-4-yl)piperidine dihydrochloride

• ChemBase ID: 71432
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: Cl.Cl.c1(nc[nH]c1C)C1CCNCC1
• Canonical SMILES: Cc1[nH]cnc1C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-7-9(12-6-11-7)8-2-4-10-5-3-8;;/h6,8,10H,2-5H2,1H3,(H,11,12);2*1H
• InChIKey: HHBAOQCGVQTAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1H-imidazol-4-yl)piperidine dihydrochloride
• IUPAC Traditional name: 4-(5-methyl-1H-imidazol-4-yl)piperidine dihydrochloride
• Synonyms: 4-(5-Methyl-1H-imidazol-4-yl)-piperidine dihydrochloride; 4-(5-methyl-1H-imidazol-4-yl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD22383946
• PubChem SID: 162037022
• PubChem CID: 23084308

CALCULATED PROPERTIES

• Acid pKa: 14.701555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8315504
• LogD (pH = 7.4): -2.3029084
• Log P: 0.28928518
• Molar Refractivity: 49.1856 cm^3
• Polarizability: 18.83244 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%