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

• ChemBase ID: 266885
• Molecular Formular: C12H18Cl2N4
• Molecular Mass: 289.20412
• Monoisotopic Mass: 288.09085196
• SMILES: n1c([nH]c2c1cccc2)CN1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1nc2c([nH]1)cccc2.Cl.Cl
• InChI: InChI=1S/C12H16N4.2ClH/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);2*1H
• InChIKey: CQZPBSCKOAQXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10023086
• PubChem SID: 164322795
• PubChem CID: 47002860

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

• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%