Home > Compound List > Compound details
40991-34-2 molecular structure
click picture or here to close

1,2-benzothiazole-3-carboxylic acid

ChemBase ID: 813525
Molecular Formular: C8H5NO2S
Molecular Mass: 179.1958
Monoisotopic Mass: 179.00409941
SMILES and InChIs

SMILES:
c12snc(c1cccc2)C(=O)O
Canonical SMILES:
OC(=O)c1nsc2c1cccc2
InChI:
InChI=1S/C8H5NO2S/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11)
InChIKey:
KTORKRBAIRTBCP-UHFFFAOYSA-N

Cite this record

CBID:813525 http://www.chembase.cn/molecule-813525.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-benzothiazole-3-carboxylic acid
IUPAC Traditional name
1,2-benzothiazole-3-carboxylic acid
Synonyms
1,2-BENZISOTHIAZOLE-3-CARBOXYLIC ACID
CAS Number
40991-34-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35259 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35259 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.1170926  H Acceptors
H Donor LogD (pH = 5.5) -0.27291724 
LogD (pH = 7.4) -1.3770547  Log P 2.0818753 
Molar Refractivity 45.1175 cm3 Polarizability 18.000246 Å3
Polar Surface Area 50.19 Å2

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle