6-methoxy-2-(piperidin-3-yl)-1H-1,3-benzodiazole dihydrochloride

• ChemBase ID: 25163
• Molecular Formular: C13H19Cl2N3O
• Molecular Mass: 304.21546
• Monoisotopic Mass: 303.0905176
• SMILES: c1(nc2c([nH]1)cc(cc2)OC)C1CNCCC1.Cl.Cl
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C13H17N3O.2ClH/c1-17-10-4-5-11-12(7-10)16-13(15-11)9-3-2-6-14-8-9;;/h4-5,7,9,14H,2-3,6,8H2,1H3,(H,15,16);2*1H
• InChIKey: FQJXFXOZULJSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-(piperidin-3-yl)-1H-1,3-benzodiazole dihydrochloride
• IUPAC Traditional name: 5-methoxy-2-(piperidin-3-yl)-3H-1,3-benzodiazole dihydrochloride
• Synonyms: 6-Methoxy-2-piperidin-3-yl-1H-benzimidazole dihydrochloride

Database IDs

• MDL Number: MFCD18385065
• PubChem SID: 160988470
• PubChem CID: 56829418

CALCULATED PROPERTIES

• Acid pKa: 12.221343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1144042
• LogD (pH = 7.4): -0.7594108
• Log P: 1.4843829
• Molar Refractivity: 66.15 cm^3
• Polarizability: 27.102457 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false