2-(piperazin-1-yl)-1H-1,3-benzodiazole dihydrochloride

• ChemBase ID: 267017
• Molecular Formular: C11H16Cl2N4
• Molecular Mass: 275.17754
• Monoisotopic Mass: 274.07520189
• SMILES: c1(nc2c([nH]1)cccc2)N1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)c1nc2c([nH]1)cccc2.Cl.Cl
• InChI: InChI=1S/C11H14N4.2ClH/c1-2-4-10-9(3-1)13-11(14-10)15-7-5-12-6-8-15;;/h1-4,12H,5-8H2,(H,13,14);2*1H
• InChIKey: VQPFOTRGYMKZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040115
• PubChem SID: 164322927
• PubChem CID: 47002904

CALCULATED PROPERTIES

• Acid pKa: 12.285087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9602724
• LogD (pH = 7.4): 0.050546262
• Log P: 1.5158695
• Molar Refractivity: 59.6258 cm^3
• Polarizability: 23.96652 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%