Home > Compound List > Compound details
677304-83-5 molecular structure
click picture or here to close

1,3-benzothiazole-7-carboxylic acid

ChemBase ID: 68353
Molecular Formular: C8H5NO2S
Molecular Mass: 179.1958
Monoisotopic Mass: 179.00409941
SMILES and InChIs

SMILES:
s1cnc2c1c(ccc2)C(=O)O
Canonical SMILES:
OC(=O)c1cccc2c1scn2
InChI:
InChI=1S/C8H5NO2S/c10-8(11)5-2-1-3-6-7(5)12-4-9-6/h1-4H,(H,10,11)
InChIKey:
ORSZGLLQNYSMNO-UHFFFAOYSA-N

Cite this record

CBID:68353 http://www.chembase.cn/molecule-68353.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzothiazole-7-carboxylic acid
IUPAC Traditional name
1,3-benzothiazole-7-carboxylic acid
Synonyms
Benzo[d]thiazole-7-carboxylic acid
CAS Number
677304-83-5
MDL Number
MFCD13195419
PubChem SID
162034084
PubChem CID
45076984

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45076984 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8524406  H Acceptors
H Donor LogD (pH = 5.5) -0.8342263 
LogD (pH = 7.4) -1.7196562  Log P 1.6811159 
Molar Refractivity 44.3849 cm3 Polarizability 17.969284 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% 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