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

• ChemBase ID: 244376
• Molecular Formular: C13H20Cl2N6
• Molecular Mass: 331.2441
• Monoisotopic Mass: 330.11265003
• SMILES: c1(n(nnn1)Cc1ccccc1)CN1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1nnnn1Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H18N6.2ClH/c1-2-4-12(5-3-1)10-19-13(15-16-17-19)11-18-8-6-14-7-9-18;;/h1-5,14H,6-11H2;2*1H
• InChIKey: IQQKICDGIGJAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628517
• PubChem SID: 164300286
• PubChem CID: 71757492

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5601006
• LogD (pH = 7.4): -1.2476463
• Log P: 0.5558197
• Molar Refractivity: 86.7723 cm^3
• Polarizability: 28.275442 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%