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

• ChemBase ID: 115922
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: c1(nc2c(n1C)cccc2)CN1CCNCC1
• Canonical SMILES: Cn1c(CN2CCNCC2)nc2c1cccc2
• InChI: InChI=1S/C13H18N4/c1-16-12-5-3-2-4-11(12)15-13(16)10-17-8-6-14-7-9-17/h2-5,14H,6-10H2,1H3
• InChIKey: INOLAFWTZVYAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107034
• PubChem CID: 12266804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.252365
• LogD (pH = 7.4): -0.8455958
• Log P: 0.96181494
• Molar Refractivity: 68.4903 cm^3
• Polarizability: 27.983934 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.018

Product Information

• Purity: 95%
• Salt Data: 2 HCl