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

• ChemBase ID: 115954
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: c1(nc2c(n1C)cccc2)N1CCNCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)N1CCNCC1
• InChI: InChI=1S/C12H16N4/c1-15-11-5-3-2-4-10(11)14-12(15)16-8-6-13-7-9-16/h2-5,13H,6-9H2,1H3
• InChIKey: XBTIVKKHGCXLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(piperazin-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-(piperazin-1-yl)-1,3-benzodiazole
• Synonyms: 1-methyl-2-(piperazin-1-yl)-1H-benzo[d]imidazole; 1-methyl-2-piperazin-1-yl-1H-benzimidazole dihydrocloride

Database IDs

• PubChem SID: 162107002
• PubChem CID: 667551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6509198
• LogD (pH = 7.4): 0.282959
• Log P: 1.7395456
• Molar Refractivity: 64.5225 cm^3
• Polarizability: 25.729277 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.217

Product Information

• Purity: 95%
• Salt Data: 2 HCl