5-(piperazine-1-carbonyl)-1H-1,3-benzodiazole dihydrochloride

• ChemBase ID: 261466
• Molecular Formular: C12H16Cl2N4O
• Molecular Mass: 303.18764
• Monoisotopic Mass: 302.07011651
• SMILES: C(=O)(N1CCNCC1)c1cc2nc[nH]c2cc1.Cl.Cl
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H14N4O.2ClH/c17-12(16-5-3-13-4-6-16)9-1-2-10-11(7-9)15-8-14-10;;/h1-2,7-8,13H,3-6H2,(H,14,15);2*1H
• InChIKey: JSFMKPDDFWBXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazine-1-carbonyl)-1H-1,3-benzodiazole dihydrochloride
• IUPAC Traditional name: 5-(piperazine-1-carbonyl)-1H-1,3-benzodiazole dihydrochloride
• Synonyms: 5-(piperazin-1-ylcarbonyl)-1H-1,3-benzodiazole dihydrochloride

Database IDs

• MDL Number: MFCD12912889
• PubChem SID: 164317376
• PubChem CID: 45791802

CALCULATED PROPERTIES

• Molar Refractivity: 64.5957 cm^3
• Polarizability: 25.64144 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.747922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3471377
• LogD (pH = 7.4): -0.5399426
• Log P: 0.021568066

PROPERTIES

Physical Property

• Melting Point: 314 - 316°C
• Hydrophobicity(logP): 0.505

Product Information

• Purity: 95%