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3529-57-5 molecular structure
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2,1,3-benzothiadiazole-4-carboxylic acid

ChemBase ID: 90246
Molecular Formular: C7H4N2O2S
Molecular Mass: 180.18386
Monoisotopic Mass: 179.99934838
SMILES and InChIs

SMILES:
n1c2cccc(c2ns1)C(=O)O
Canonical SMILES:
OC(=O)c1cccc2c1nsn2
InChI:
InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3H,(H,10,11)
InChIKey:
ZGDGZMOKXTUMEV-UHFFFAOYSA-N

Cite this record

CBID:90246 http://www.chembase.cn/molecule-90246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,1,3-benzothiadiazole-4-carboxylic acid
IUPAC Traditional name
2,1,3-benzothiadiazole-4-carboxylic acid
Synonyms
Benzo[c][1,2,5]thiadiazole-4-carboxylic acid
2,1,3-Benzothiadiazole-4-carboxylic acid
CAS Number
3529-57-5
MDL Number
MFCD05664666
PubChem SID
162077083
PubChem CID
2795202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795202 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3102565  H Acceptors
H Donor LogD (pH = 5.5) -1.2521592 
LogD (pH = 7.4) -1.7432275  Log P 1.7744578 
Molar Refractivity 43.7966 cm3 Polarizability 17.17391 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198-200°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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