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234-82-2 molecular structure
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[1,2,3,4]tetrazolo[5,1-a]phthalazine

ChemBase ID: 178312
Molecular Formular: C8H5N5
Molecular Mass: 171.1588
Monoisotopic Mass: 171.05449519
SMILES and InChIs

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

Cite this record

CBID:178312 http://www.chembase.cn/molecule-178312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
234-82-2
PubChem SID
164234222
PubChem CID
164571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T307800 external link Add to cart
PubChem 164571 external link
Data Source Data ID Price
TRC
T307800 external link Add to cart Please log in.
Data Source Data ID
PubChem 164571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0167092  LogD (pH = 7.4) 1.0167092 
Log P 1.0167092  Molar Refractivity 59.5296 cm3
Polarizability 18.165136 Å3 Polar Surface Area 55.97 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
214-216°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T307800 external link
Shows hypotensive action.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zimmer, H., et al.: Pharmazie, 37(6)
  • • 451 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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