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7477-13-6 molecular structure
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[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxylic acid

ChemBase ID: 28665
Molecular Formular: C6H4N4O2
Molecular Mass: 164.12156
Monoisotopic Mass: 164.03342539
SMILES and InChIs

SMILES:
n12c(nnn1)ccc(c2)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2n(c1)nnn2
InChI:
InChI=1S/C6H4N4O2/c11-6(12)4-1-2-5-7-8-9-10(5)3-4/h1-3H,(H,11,12)
InChIKey:
WIUSYICWELGOHK-UHFFFAOYSA-N

Cite this record

CBID:28665 http://www.chembase.cn/molecule-28665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxylic acid
IUPAC Traditional name
[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxylic acid
Synonyms
Tetrazolo[1,5-a]pyridine-6-carboxylic acid
Tetrazolo[1,5-a]pyridine-6-carboxylic acid
[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxylic acid
CAS Number
7477-13-6
MDL Number
MFCD09971234
PubChem SID
160991972
PubChem CID
346463

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5272462  H Acceptors
H Donor LogD (pH = 5.5) -1.5049571 
LogD (pH = 7.4) -2.906555  Log P 0.4605155 
Molar Refractivity 51.407 cm3 Polarizability 14.032066 Å3
Polar Surface Area 80.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216 - 218°C expand Show data source
Hydrophobicity(logP)
0.517 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C6H4N4O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00015 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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