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35511-15-0 molecular structure
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methyl 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate

ChemBase ID: 796316
Molecular Formular: C11H11NO3S
Molecular Mass: 237.27494
Monoisotopic Mass: 237.04596422
SMILES and InChIs

SMILES:
c12SN(C(=C(c1cccc2)O)C(=O)OC)C
Canonical SMILES:
COC(=O)C1=C(O)c2c(SN1C)cccc2
InChI:
InChI=1S/C11H11NO3S/c1-12-9(11(14)15-2)10(13)7-5-3-4-6-8(7)16-12/h3-6,13H,1-2H3
InChIKey:
HCBYBSNVNNNJFJ-UHFFFAOYSA-N

Cite this record

CBID:796316 http://www.chembase.cn/molecule-796316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate
IUPAC Traditional name
methyl 4-hydroxy-2-methyl-1,2-benzothiazine-3-carboxylate
Synonyms
2-Methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylic Methyl ester-1,1-dioxide
CAS Number
35511-15-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2277 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2277 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0160103  H Acceptors
H Donor LogD (pH = 5.5) 1.0785465 
LogD (pH = 7.4) -0.1923814  Log P 1.1938887 
Molar Refractivity 62.4929 cm3 Polarizability 24.200718 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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