N,N-dimethyl-1H-imidazole-1-sulfonamide

• ChemBase ID: 61607
• Molecular Formular: C5H9N3O2S
• Molecular Mass: 175.20886
• Monoisotopic Mass: 175.04154754
• SMILES: n1ccn(c1)S(=O)(=O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)n1cncc1)C
• InChI: InChI=1S/C5H9N3O2S/c1-7(2)11(9,10)8-4-3-6-5-8/h3-5H,1-2H3
• InChIKey: YRRWNBMOJMMXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1H-imidazole-1-sulfonamide
• IUPAC Traditional name: N,N-dimethylimidazole-1-sulfonamide
• Synonyms: 1-(Dimethylsulfamoyl)imidazole; 1-(Dimethylsulphamoyl)-1H-imidazole; N,N-Dimethyl-1H-imidazole-1-sulphonamide; N,N-Dimethyl-1H-imidazole-1-sulfonamide; 1-(dimethylsulfamoyl)imidazole; N,N-二甲基咪唑-1-磺酰胺

Database IDs

• CAS Number: 78162-58-0
• MDL Number: MFCD00955713
• PubChem SID: 162027348; 24874449
• PubChem CID: 395751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4879619
• LogD (pH = 7.4): -1.3416692
• Log P: -1.3390785
• Molar Refractivity: 40.4522 cm^3
• Polarizability: 16.229221 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51 °C(lit.); 48-51°C
• Flash Point: 110 °C; 110°C; 230 °F

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 100%; 97%
• Empirical Formula (Hill Notation): C5H9N3O2S

DETAILS

Sigma Aldrich - 524883

Packaging
5 g in glass bottle