1-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperazine dihydrochloride

• ChemBase ID: 269566
• Molecular Formular: C12H18Cl2N6
• Molecular Mass: 317.21752
• Monoisotopic Mass: 316.09699997
• SMILES: c1(n(nnn1)c1ccccc1)CN1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1nnnn1c1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H16N6.2ClH/c1-2-4-11(5-3-1)18-12(14-15-16-18)10-17-8-6-13-7-9-17;;/h1-5,13H,6-10H2;2*1H
• InChIKey: YCSQBALXDPOLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]piperazine dihydrochloride
• Synonyms: 1-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD16661038
• PubChem SID: 164325476
• PubChem CID: 50988265

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.6267931
• LogD (pH = 7.4): -1.3142726
• Log P: 0.48930502
• Molar Refractivity: 71.618 cm^3
• Polarizability: 27.187887 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%