5-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole dihydrochloride

• ChemBase ID: 30595
• Molecular Formular: C13H19Cl2N3
• Molecular Mass: 288.21606
• Monoisotopic Mass: 287.09560298
• SMILES: n1c([nH]c2c1cc(cc2)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c1-9-2-3-11-12(8-9)16-13(15-11)10-4-6-14-7-5-10;;/h2-3,8,10,14H,4-7H2,1H3,(H,15,16);2*1H
• InChIKey: AGISGPIVOXBQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole dihydrochloride
• IUPAC Traditional name: 5-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole dihydrochloride
• Synonyms: 5-Methyl-2-piperidin-4-yl-1H-benzoimidazole dihydrochloride

Database IDs

• MDL Number: MFCD09057816
• PubChem SID: 160993902
• PubChem CID: 16876709

CALCULATED PROPERTIES

• Acid pKa: 12.653628
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9139513
• LogD (pH = 7.4): -0.56760263
• Log P: 1.999568
• Molar Refractivity: 64.882 cm^3
• Polarizability: 26.385855 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false