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

• ChemBase ID: 266814
• Molecular Formular: C13H19Cl2N3
• Molecular Mass: 288.21606
• Monoisotopic Mass: 287.09560298
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C1CNCCC1.Cl.Cl
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c1-9-4-5-11-12(7-9)16-13(15-11)10-3-2-6-14-8-10;;/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,16);2*1H
• InChIKey: VYOSAGBMCWZCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07781106
• PubChem SID: 164322724
• PubChem CID: 47002836

CALCULATED PROPERTIES

• Acid pKa: 12.551532
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5255089
• LogD (pH = 7.4): -0.09223645
• Log P: 2.1554754
• Molar Refractivity: 64.728 cm^3
• Polarizability: 26.385695 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 298°C
• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%