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69373-37-1 molecular structure
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7-nitro-3,4-dihydro-2H-1,4-benzothiazine

ChemBase ID: 301819
Molecular Formular: C8H8N2O2S
Molecular Mass: 196.22632
Monoisotopic Mass: 196.03064851
SMILES and InChIs

SMILES:
c1cc2c(cc1[N+](=O)[O-])SCCN2
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)SCCN2
InChI:
InChI=1S/C8H8N2O2S/c11-10(12)6-1-2-7-8(5-6)13-4-3-9-7/h1-2,5,9H,3-4H2
InChIKey:
LCOAYUPAESYAHF-UHFFFAOYSA-N

Cite this record

CBID:301819 http://www.chembase.cn/molecule-301819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-nitro-3,4-dihydro-2H-1,4-benzothiazine
IUPAC Traditional name
7-nitro-3,4-dihydro-2H-1,4-benzothiazine
Synonyms
7-Nitro-3,4-dihydro-2H-1,4-benzothiazine
CAS Number
69373-37-1
MDL Number
MFCD23379852

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.456501  H Acceptors
H Donor LogD (pH = 5.5) 1.5830139 
LogD (pH = 7.4) 1.5830148  Log P 1.5830148 
Molar Refractivity 54.5696 cm3 Polarizability 19.357256 Å3
Polar Surface Area 57.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
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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