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1202773-08-7 molecular structure
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2-chloro-1-(7-nitro-3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one

ChemBase ID: 301832
Molecular Formular: C10H9ClN2O3S
Molecular Mass: 272.70806
Monoisotopic Mass: 272.00224084
SMILES and InChIs

SMILES:
c1cc2c(cc1[N+](=O)[O-])SCCN2C(=O)CCl
Canonical SMILES:
ClCC(=O)N1CCSc2c1ccc(c2)[N+](=O)[O-]
InChI:
InChI=1S/C10H9ClN2O3S/c11-6-10(14)12-3-4-17-9-5-7(13(15)16)1-2-8(9)12/h1-2,5H,3-4,6H2
InChIKey:
FICCRNLYYKLDQS-UHFFFAOYSA-N

Cite this record

CBID:301832 http://www.chembase.cn/molecule-301832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(7-nitro-3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
Synonyms
4-(2-Chloroacetyl)-7-nitro-2H-1,4-benzothiazine
CAS Number
1202773-08-7
MDL Number
MFCD23379862

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.757637  H Acceptors
H Donor LogD (pH = 5.5) 1.749357 
LogD (pH = 7.4) 1.749357  Log P 1.749357 
Molar Refractivity 67.1079 cm3 Polarizability 25.021816 Å3
Polar Surface Area 66.13 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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