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

• ChemBase ID: 115930
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: c1(nc2c([nH]1)ccc(c2)C)N1CCNCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)N1CCNCC1
• InChI: InChI=1S/C12H16N4/c1-9-2-3-10-11(8-9)15-12(14-10)16-6-4-13-5-7-16/h2-3,8,13H,4-7H2,1H3,(H,14,15)
• InChIKey: LRMBCDPHCKDMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(piperazin-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-(piperazin-1-yl)-1H-1,3-benzodiazole
• Synonyms: 5-methyl-2-piperazin-1-yl-1H-benzimidazole dihydrocloride

Database IDs

• PubChem SID: 162106988
• PubChem CID: 17605157

CALCULATED PROPERTIES

• Acid pKa: 12.551545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7183661
• LogD (pH = 7.4): 0.5413434
• Log P: 2.029291
• Molar Refractivity: 64.667 cm^3
• Polarizability: 25.730627 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.162

Product Information

• Purity: 95%
• Salt Data: 2 HCl