3-[dimethyl({2-[(2-methylprop-2-enoyl)oxy]ethyl})azaniumyl]propane-1-sulfonate

• ChemBase ID: 150398
• Molecular Formular: C11H21NO5S
• Molecular Mass: 279.35314
• Monoisotopic Mass: 279.11404378
• SMILES: CC(=C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
• Canonical SMILES: CC(=C)C(=O)OCC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C11H21NO5S/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16/h1,5-9H2,2-4H3
• InChIKey: BCAIDFOKQCVACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[dimethyl({2-[(2-methylprop-2-enoyl)oxy]ethyl})azaniumyl]propane-1-sulfonate
• IUPAC Traditional name: 3-[dimethyl({2-[(2-methylprop-2-enoyl)oxy]ethyl})ammonio]propane-1-sulfonate
• Synonyms: 2-(N-3-Sulfopropyl-N,N-dimethyl ammonium)ethyl methacrylate; N-(3-Sulfopropyl)-N-(methacryloxyethyl)-N,N-dimethylammonium betaine; [2-(Methacryloyloxy)ethyl]dimethyl-(3-sulfopropyl)ammonium hydroxide; [2-(甲基丙烯酰基氧基)乙基]二甲基-(3-磺酸丙基)氢氧化铵

Database IDs

• CAS Number: 3637-26-1
• EC Number: 222-860-8
• MDL Number: MFCD00040574
• PubChem SID: 24878208; 162244559
• PubChem CID: 3034140

CALCULATED PROPERTIES

• Acid pKa: -1.1233724
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7321154
• LogD (pH = 7.4): -1.7321153
• Log P: -3.7557166
• Molar Refractivity: 78.7803 cm^3
• Polarizability: 27.576986 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-155 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22
• Safety Statements: 37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2C=C(CH3)CO2CH2CH2N(CH3)2(CH2)3SO3

DETAILS

Sigma Aldrich - 537284

Packaging
50, 250 g in poly bottle