(6,6,7,7,8,8-2H6)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine

• ChemBase ID: 176276
• Molecular Formular: C6H10N4
• Molecular Mass: 138.1704
• Monoisotopic Mass: 138.09054634
• SMILES: c12n(CCCCC1)nnn2
• Canonical SMILES: C1CCn2c(CC1)nnn2
• InChI: InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2
• InChIKey: CWRVKFFCRWGWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6,6,7,7,8,8-^2H₆)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine
• IUPAC Traditional name: (6,6,7,7,8,8-^2H₆)-5H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine
• Synonyms: 6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine-d6; 1,2,3,3a-Tetrazacyclohepta-8a,2-cyclopentadiene-d6; 1,5-Pentamethylenetetrazole-d6; 6,7,8,9-Tetrahydro-5H-tetrazoloazepine-d6; 7,8,9,10-Tetrazabicyclo[5.3.0]-8,10-decadiene-d6; Angiazol-d6; Cardiazol-d6; Cardiazole-d6; Cardiol-d6; Korazole-d6; Leptazol-d6; Pentavet-d6; Pentazol-d6; Ventrazol-d6; Yetrazol-d6; Pentylenetetrazole-d6

Database IDs

• PubChem SID: 164232186
• PubChem CID: 71751491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.59191626
• LogD (pH = 7.4): 0.59191674
• Log P: 0.59191674
• Molar Refractivity: 50.0726 cm^3
• Polarizability: 13.748795 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P227502

Labelled Pentylenetetrazole (P227500). Non-specific CNS stimulant; convulsant; narcotic antagonist.

REFERENCES

• Goldenthal, et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)