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61832-41-5 molecular structure
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methyl[(Z)-1-(methylsulfanyl)-2-nitroethenyl]amine

ChemBase ID: 151614
Molecular Formular: C4H8N2O2S
Molecular Mass: 148.18352
Monoisotopic Mass: 148.03064851
SMILES and InChIs

SMILES:
CN/C(=C/[N+](=O)[O-])/SC
Canonical SMILES:
CN/C(=C/[N+](=O)[O-])/SC
InChI:
InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3
InChIKey:
YQFHPXZGXNYYLD-UHFFFAOYSA-N

Cite this record

CBID:151614 http://www.chembase.cn/molecule-151614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(Z)-1-(methylsulfanyl)-2-nitroethenyl]amine
methyl[1-(methylsulfanyl)-2-nitroethenyl]amine
IUPAC Traditional name
methyl[(Z)-1-(methylsulfanyl)-2-nitroethenyl]amine
methyl[1-(methylsulfanyl)-2-nitroethenyl]amine
Synonyms
N-Methyl-1-(methylthio)-2-nitro-ethenamine
1-(Methylamino)-1-(methylthio)-2-nitroethene
2-(Methylthio)-2-(methylamino)-1-nitroethene
1-(Methylthio)-2-nitro-N-methylethyleneamine
N-Methyl-1-(methylthio)-2-nitroethenamine
N-Methyl-1-(methylthio)-2-nitroethenamine
1-Methylmercapto-1-methylamino-2-nitroethylene
1-Methylthio-1-methylamino-2-nitroethylene
N-Methyl-1-(methylthio)-2-nitroethenamine
1-甲基硫代-1-甲基氨基-2-硝基乙烯
N-甲基-1-甲硫基-2-硝基乙烯胺
CAS Number
61832-41-5
EC Number
263-266-9
MDL Number
MFCD00040994
Beilstein Number
2828017
PubChem SID
24866151
162245765
PubChem CID
2736798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9171011  LogD (pH = 7.4) 0.9171012 
Log P 0.9171012  Molar Refractivity 45.7419 cm3
Polarizability 14.043041 Å3 Polar Surface Area 55.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Warm Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
109-113°C expand Show data source
112-114°C expand Show data source
112-118 °C(lit.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NCH=C(SCH3)NHCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 417459 external link
Packaging
25 g in glass bottle
Toronto Research Chemicals - M323020 external link
Intermediate in the preparation of Ranitidine and Nizatidine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Beaulieu, N., et al.: J. Pharm. Sci., 77, 889 (1988)
  • • Buchholz, M., et al.: J. Med. Chem., 52, 7069 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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