sodium 2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonate

• ChemBase ID: 103607
• Molecular Formular: C7H16NNaO5S
• Molecular Mass: 249.26041
• Monoisotopic Mass: 249.0646879
• SMILES: [Na+].CC(C)(CO)NCC(O)CS(=O)(=O)[O-]
• Canonical SMILES: OCC(NCC(CS(=O)(=O)[O-])O)(C)C.[Na+]
• InChI: InChI=1S/C7H17NO5S.Na/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);/q;+1/p-1
• InChIKey: UVGYCHPTWHWEPZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonate
• IUPAC Traditional name: potassium 2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonate; sodium 2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonate
• Synonyms: 3-([1,1-Dimethyl-2-hydroxyethyl]amino)-2-hydroxypropanesulfonic acid; AMPSO; AMPSO sodium salt; 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 钠盐

Database IDs

• CAS Number: 102029-60-7
• MDL Number: MFCD00067500
• PubChem SID: 162090719; 24890600
• PubChem CID: 44119996

CALCULATED PROPERTIES

• Acid pKa: -0.8093414
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0143874
• LogD (pH = 7.4): -3.021674
• Log P: -3.014303
• Molar Refractivity: 49.5698 cm^3
• Polarizability: 21.058086 Å^3
• Polar Surface Area: 109.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 9.0 (Free acid)

Safety Information

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

Product Information

• pH Range: 8.3 - 9.7

DETAILS

MP Biomedicals - 02152445

Sodium Salt