tris(2-hydroxyethyl)(methyl)azanium methyl sulfate

• ChemBase ID: 140474
• Molecular Formular: C8H21NO7S
• Molecular Mass: 275.31984
• Monoisotopic Mass: 275.10387302
• SMILES: C[N+](CCO)(CCO)CCO.COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].OCC[N+](CCO)(CCO)C
• InChI: InChI=1S/C7H18NO3.CH4O4S/c1-8(2-5-9,3-6-10)4-7-11;1-5-6(2,3)4/h9-11H,2-7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: WLTHPEHYBIKNHR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-hydroxyethyl)(methyl)azanium methyl sulfate
• IUPAC Traditional name: tris(2-hydroxyethyl)(methyl)azanium methyl sulfate(1-)
• Synonyms: Basionics® FS 01; MTEOA MeOSO3; Tris(2-hydroxyethyl)methylammonium methylsulfate; 2-羟基-N,N-二(2-羟乙基)-N-甲基乙铵硫酸甲酯盐

Database IDs

• CAS Number: 29463-06-7
• EC Number: 249-655-6
• MDL Number: MFCD08064287
• PubChem SID: 24889453; 162234718
• PubChem CID: 122390

CALCULATED PROPERTIES

• Acid pKa: 13.490657
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -6.0424733
• LogD (pH = 7.4): -6.0424666
• Log P: -6.0424733
• Molar Refractivity: 54.7786 cm^3
• Polarizability: 16.989697 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95% (CHN)
• Grade: produced by BASF
• Empirical Formula (Hill Notation): C8H21NO7S

DETAILS

Sigma Aldrich - 91198

Packaging
100 g in poly bottle
Legal Information
Basionics is a registered trademark of BASF SE