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

• ChemBase ID: 16532
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: c1([nH]c2c(n1)cccc2)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H16N4/c1-2-4-11-10(3-1)14-12(15-11)9-16-7-5-13-6-8-16/h1-4,13H,5-9H2,(H,14,15)
• InChIKey: HZGYQWFLJSXVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(piperazin-1-ylmethyl)-1H-1,3-benzodiazole
• Synonyms: 1-[(1H-Benzimidazol-2-yl)methyl]piperazine; 2-[(Piperazin-1-yl)methyl]-1H-benzimidazole; 2-Piperazin-1-ylmethyl-1H-benzoimidazole; 2-(piperazin-1-ylmethyl)-1H-benzimidazole dihydrochloride

Database IDs

• CAS Number: 59052-85-6
• MDL Number: MFCD01075240
• PubChem SID: 160979839
• PubChem CID: 2737183

CALCULATED PROPERTIES

• Acid pKa: 11.48274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5065012
• LogD (pH = 7.4): -1.0689492
• Log P: 0.73813885
• Molar Refractivity: 63.5936 cm^3
• Polarizability: 26.22145 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230°C
• Partition Coefficient: 0.628

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: 2 HCl