1-(dimethylcarbamoyl)-4-(2-sulfonatoethyl)pyridin-1-ium

• ChemBase ID: 138224
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: CN(C)C(=O)[n+]1ccc(cc1)CCS(=O)(=O)[O-]
• Canonical SMILES: CN(C(=O)[n+]1ccc(cc1)CCS(=O)(=O)[O-])C
• InChI: InChI=1S/C10H14N2O4S/c1-11(2)10(13)12-6-3-9(4-7-12)5-8-17(14,15)16/h3-4,6-7H,5,8H2,1-2H3
• InChIKey: SJHHXGGXZKPIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylcarbamoyl)-4-(2-sulfonatoethyl)pyridin-1-ium
• IUPAC Traditional name: 1-(dimethylcarbamoyl)-4-(2-sulfonatoethyl)pyridin-1-ium
• Synonyms: 1-(N,N-Dimethylcarbamoyl)-4-(2-sulfoethyl)pyridinium hydroxide inner salt; 1-Dimethylcarbamoyl-4-(2-sulfoethyl)pyridinium inner salt; 1-二甲基氨基甲酰-4-(2-硫代乙基)吡啶内盐 内盐; 1-二甲基氨基甲酰-4-(2-硫代乙基)吡啶内盐95%

Database IDs

• CAS Number: 136997-71-2
• EC Number: 418-440-0
• MDL Number: MFCD00185917
• PubChem SID: 24865997; 162232482
• PubChem CID: 3853422

CALCULATED PROPERTIES

• Acid pKa: -1.7948316
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.2537503
• LogD (pH = 7.4): -5.253751
• Log P: -4.077352
• Molar Refractivity: 61.7434 cm^3
• Polarizability: 24.502974 Å^3
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 °C (dec.)(lit.); ca 180°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 43
• Safety Statements: 22-24-37; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280G-P262; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H14N2O4S