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30322-02-2 molecular structure
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7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one

ChemBase ID: 142146
Molecular Formular: C9H9NOS
Molecular Mass: 179.23886
Monoisotopic Mass: 179.04048491
SMILES and InChIs

SMILES:
Cc1ccc2c(c1)SCC(=O)N2
Canonical SMILES:
O=C1CSc2c(N1)ccc(c2)C
InChI:
InChI=1S/C9H9NOS/c1-6-2-3-7-8(4-6)12-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
InChIKey:
ODJQMWDFNLNCTM-UHFFFAOYSA-N

Cite this record

CBID:142146 http://www.chembase.cn/molecule-142146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
IUPAC Traditional name
7-methyl-2,4-dihydro-1,4-benzothiazin-3-one
Synonyms
7-Methyl-1,4-benzothiazin-3(4H)-one
7-甲基-1,4-苯并噻嗪-3(4H)-酮
CAS Number
30322-02-2
MDL Number
MFCD02660690
PubChem SID
162236376
24883541
PubChem CID
689104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
647519 external link Add to cart Please log in.
Data Source Data ID
PubChem 689104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.92939  H Acceptors
H Donor LogD (pH = 5.5) 1.7425898 
LogD (pH = 7.4) 1.7425886  Log P 1.7425898 
Molar Refractivity 52.3096 cm3 Polarizability 19.288355 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
207-209 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H9NOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 647519 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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