[1,2,3,4]tetrazolo[5,1-a]phthalazine

• ChemBase ID: 178312
• Molecular Formular: C8H5N5
• Molecular Mass: 171.1588
• Monoisotopic Mass: 171.05449519
• SMILES: c12c3n(ncc1cccc2)nnn3
• Canonical SMILES: c1ccc2c(c1)c1nnnn1nc2
• InChI: InChI=1S/C8H5N5/c1-2-4-7-6(3-1)5-9-13-8(7)10-11-12-13/h1-5H
• InChIKey: FIWXBGMUHHWRKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,3,4]tetrazolo[5,1-a]phthalazine
• IUPAC Traditional name: [1,2,3,4]tetrazolo[5,1-a]phthalazine
• Synonyms: Tetrazolo[5,1-a]phthalazine

Database IDs

• CAS Number: 234-82-2
• PubChem SID: 164234222
• PubChem CID: 164571

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0167092
• LogD (pH = 7.4): 1.0167092
• Log P: 1.0167092
• Molar Refractivity: 59.5296 cm^3
• Polarizability: 18.165136 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 214-216°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T307800

Shows hypotensive action.

REFERENCES

• Zimmer, H., et al.: Pharmazie, 37(6)
• 451 (1982)