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

• ChemBase ID: 116556
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c1(n(nnn1)c1ccc(cc1)OC)CN1CCNCC1
• Canonical SMILES: COc1ccc(cc1)n1nnnc1CN1CCNCC1
• InChI: InChI=1S/C13H18N6O/c1-20-12-4-2-11(3-5-12)19-13(15-16-17-19)10-18-8-6-14-7-9-18/h2-5,14H,6-10H2,1H3
• InChIKey: LLQSUMPRFHENBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107050
• PubChem CID: 33678700

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7843442
• LogD (pH = 7.4): -1.4718684
• Log P: 0.33163375
• Molar Refractivity: 78.0812 cm^3
• Polarizability: 29.703726 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.391

Product Information

• Purity: 95+%
• Salt Data: 2 HCl