1-{[1-(4-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}piperazine

• ChemBase ID: 116557
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c1(n(nnn1)c1ccc(cc1)OCC)CN1CCNCC1
• Canonical SMILES: CCOc1ccc(cc1)n1nnnc1CN1CCNCC1
• InChI: InChI=1S/C14H20N6O/c1-2-21-13-5-3-12(4-6-13)20-14(16-17-18-20)11-19-9-7-15-8-10-19/h3-6,15H,2,7-11H2,1H3
• InChIKey: OWWCDIZQBCDQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107066
• PubChem CID: 33678705

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4275353
• LogD (pH = 7.4): -1.1150599
• Log P: 0.6884417
• Molar Refractivity: 82.8298 cm^3
• Polarizability: 31.544065 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.05

Product Information

• Purity: 95+%
• Salt Data: 2 HCl