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272437-84-0 molecular structure
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3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid

ChemBase ID: 31206
Molecular Formular: C9H7NO3S
Molecular Mass: 209.22178
Monoisotopic Mass: 209.01466409
SMILES and InChIs

SMILES:
N1c2c(SCC1=O)ccc(C(=O)O)c2
Canonical SMILES:
O=C1CSc2c(N1)cc(cc2)C(=O)O
InChI:
InChI=1S/C9H7NO3S/c11-8-4-14-7-2-1-5(9(12)13)3-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey:
NBIVLYUEDPRLGI-UHFFFAOYSA-N

Cite this record

CBID:31206 http://www.chembase.cn/molecule-31206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
IUPAC Traditional name
3-oxo-2,4-dihydro-1,4-benzothiazine-6-carboxylic acid
Synonyms
6-Carboxy-3,4-dihydro-3-oxo-2H-1,4-benzothiazine
3,4-Dihydro-3-oxo-2H-1,4-benzothiazine-6-carboxylic acid
3-Oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CAS Number
272437-84-0
MDL Number
MFCD00456558
PubChem SID
160994513
PubChem CID
760993

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9600177  H Acceptors
H Donor LogD (pH = 5.5) -0.6611527 
LogD (pH = 7.4) -2.2948027  Log P 0.88675135 
Molar Refractivity 54.5246 cm3 Polarizability 19.916756 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
251 - 253°C expand Show data source
287 - 289 °C expand Show data source
287-289°C expand Show data source
Hydrophobicity(logP)
1.334 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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