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7477-12-5 molecular structure
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[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxylic acid

ChemBase ID: 57245
Molecular Formular: C6H4N4O2
Molecular Mass: 164.12156
Monoisotopic Mass: 164.03342539
SMILES and InChIs

SMILES:
n12c(C(=O)O)cccc2nnn1
Canonical SMILES:
OC(=O)c1cccc2n1nnn2
InChI:
InChI=1S/C6H4N4O2/c11-6(12)4-2-1-3-5-7-8-9-10(4)5/h1-3H,(H,11,12)
InChIKey:
SWQRDIZBVKQGKB-UHFFFAOYSA-N

Cite this record

CBID:57245 http://www.chembase.cn/molecule-57245.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-5-carboxylic acid
IUPAC Traditional name
[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxylic acid
Synonyms
Tetrazolo[1,5-a]pyridine-5-carboxylic acid
CAS Number
7477-12-5
MDL Number
MFCD12198087
PubChem SID
162062008
PubChem CID
346462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 346462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3695502  H Acceptors
H Donor LogD (pH = 5.5) -1.7361541 
LogD (pH = 7.4) -3.0298984  Log P 0.38051662 
Molar Refractivity 51.2845 cm3 Polarizability 14.037981 Å3
Polar Surface Area 80.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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