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

• ChemBase ID: 103913
• Molecular Formular: C6H10N4
• Molecular Mass: 138.1704
• Monoisotopic Mass: 138.09054634
• SMILES: C1CCn2nnnc2CC1
• 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: 5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine
• IUPAC Traditional name: cardiol
• Synonyms: Pentylenetetrazole; α,β-Cyclopentamethylenetetrazole; 6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine; Pentylenetetrazole; 1,5-Pentamethylenetetrazole; Metrazole; 6,7,8,9-Tetrahydro-5H-tetrazolo-[1,5-a]azepine; α,β-Cyclopentamethylenetetrazole; 1,5-Pentamethylenetetrazole; PENTYLENETETRAZOLE; PENTAMETHYLENETETRAZOLE; Pentylenetetrazol; 1,5-Pentamethylene-1H-tetrazole; 1,2,3,3a-Tetrazacyclohepta-8a,2-cyclopentadiene; 6,7,8,9-Tetrahydro-5H-tetrazoloazepine; 7,8,9,10-Tetrazabicyclo[5.3.0]-8,10-decadiene; Angiazol; Cardiazol; Cardiazole; Cardiol; Korazole; Leptazol; Pentavet; Pentazol; Ventrazol; Yetrazol; 1,5-五亚甲基-1H-四唑; 6,7,8,9-四氢-5H-四唑并氮杂卓; 戊四氮; 戊撑四唑; 戊四唑; 戊四唑; 1,5-五亚甲基-1H-四唑

Database IDs

• CAS Number: 54-95-5
• EC Number: 200-219-3
• MDL Number: MFCD00005939
• Beilstein Number: 135492
• Merck Index: 147141
• PubChem SID: 162092421; 24278643
• PubChem CID: 5917
• ATC CODE: R07AB03
• CHEMBL: 116943
• KEGG ID: D07409
• Unique Ingredient Identifier: WM5Z385K7T
• Wikipedia Title: Pentylenetetrazol

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: 13.748656 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-60; 58°C; 59-61 °C(lit.); 59-61°C
• Boiling Point: 194 °C/12 mmHg(lit.); 194°C @12 mm; 194°C/12mm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• RTECS: XF8225000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II; III
• Australian Hazchem: 2X
• Risk Statements: 25; 25-36/37/38; R:25
• Safety Statements: 26-36/37/39-45; 36-45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H10N4

DETAILS

MP Biomedicals - 05216502

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P6500

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Biochem/physiol Actions
Non-specific CNS stimulant; convulsant.

Toronto Research Chemicals - P227500

Non-specific CNS stimulant; convulsant; narcotic antagonist.

REFERENCES

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