2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid

• ChemBase ID: 53589
• Molecular Formular: C7H17NO5S
• Molecular Mass: 227.27858
• Monoisotopic Mass: 227.08274365
• SMILES: S(=O)(=O)(CC(CNC(CO)(C)C)O)O
• Canonical SMILES: OCC(NCC(CS(=O)(=O)O)O)(C)C
• InChI: InChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)
• InChIKey: ACERFIHBIWMFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
• IUPAC Traditional name: 2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
• Synonyms: AMPSO; 2-Hydroxy-3-[(2-hydroxy-1,1-dimethylethyl)amino]-1-propanesulfonic acid; 3-[(1,1-Dimethyl-2-hydroxy-ethyl)amino]-2-hydroxy-propanesulfonic acid; AMPSO; N-(1,1-Dimethyl-2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid; 2-Hydroxy-3-((1-hydroxy-2-methylpropan-2-yl)amino)propane-1-sulfonic acid; 3-[(1,1-二甲基-2-羟乙基)氨基]-2-羟基-1-丙磺酸; 奎诺二甲基丙烯酯

Database IDs

• CAS Number: 68399-79-1
• EC Number: 269-991-7
• MDL Number: MFCD00041777
• Beilstein Number: 5929916
• PubChem SID: 162058352; 24891117; 24891254
• PubChem CID: 100211

CALCULATED PROPERTIES

• Acid pKa: -0.8093414
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.0143874
• LogD (pH = 7.4): -3.021674
• Log P: -3.014303
• Molar Refractivity: 50.6915 cm^3
• Polarizability: 21.174444 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL at 20 °C, clear; H2O: soluble1 M at 20 °C, clear, colorless
• Melting Point: ~222 °C; 221°C (decomposes)
• Absorption Wavelength: A1M/260, H2O ≤0.1; A1M/280, H2O ≤0.05
• pKa: 9.0; 9.0 (25°C); 9.1 (37°C)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% (titration); ≥99.0% (T); 95+%
• Ignition Residue: ≤0.1%; ≤1%
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.0005%; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤0.0005%; Cu: ≤5 mg/kg; Fe: ≤0.0005%; Fe: ≤5 mg/kg; K: ≤0.005%; K: ≤50 mg/kg; Mg: ≤0.0005%; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤0.01%; Na: ≤3000 mg/kg; NH4+: ≤0.05%; Ni: ≤5 mg/kg; Pb: ≤0.001%; Pb: ≤5 mg/kg; Zn: ≤0.0005%; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤0.1%; chloride (Cl-): ≤500 mg/kg; sulfate (SO42-): ≤0.05%; sulfate (SO42-): ≤1000 mg/kg
• pH Range: 8.3 - 9.7
• Useful pH Range: 8.3 - 9.7
• Product Line: BioXtra
• Empirical Formula (Hill Notation): C7H17NO5S

DETAILS

MP Biomedicals - 02152444

Free Acid
Crystalline
pKa=9.0 at 25°C
Useful pH range 8.3-9.7
U.S. Patent No. 4,246,194.