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

• ChemBase ID: 115929
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: c1(nc2c([nH]1)cccc2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H14N4/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)
• InChIKey: NZXGDKLTTHIYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(piperazin-1-yl)-1H-1,3-benzodiazole
• Synonyms: 2-piperazin-1-yl-1H-benzimidazole dihydrocloride; 2-(1-PIPERAZINO)-BENZIMIDAZOLE

Database IDs

• CAS Number: 57260-68-1
• PubChem SID: 162107015
• PubChem CID: 2737193

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

• Partition Coefficient: 0.827

Product Information

• Purity: 95%; 98%
• Salt Data: 2 HCl