methyl[(Z)-1-(methylsulfanyl)-2-nitroethenyl]amine

• ChemBase ID: 151614
• Molecular Formular: C4H8N2O2S
• Molecular Mass: 148.18352
• Monoisotopic Mass: 148.03064851
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 61832-41-5
• EC Number: 263-266-9
• MDL Number: MFCD00040994
• Beilstein Number: 2828017
• PubChem SID: 162245765; 24866151
• PubChem CID: 2736798

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9171011
• LogD (pH = 7.4): 0.9171012
• Log P: 0.9171012
• Molar Refractivity: 45.7419 cm^3
• Polarizability: 14.043041 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Warm Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 109-113°C; 112-114°C; 112-118 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: O2NCH=C(SCH3)NHCH3

DETAILS

Sigma Aldrich - 417459

Packaging
25 g in glass bottle

Toronto Research Chemicals - M323020

Intermediate in the preparation of Ranitidine and Nizatidine.

REFERENCES

• Beaulieu, N., et al.: J. Pharm. Sci., 77, 889 (1988)
• Buchholz, M., et al.: J. Med. Chem., 52, 7069 (1988)