2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid

• ChemBase ID: 103414
• Molecular Formular: C7H15NO5S
• Molecular Mass: 225.2627
• Monoisotopic Mass: 225.06709359
• SMILES: OC(CN1CCOCC1)CS(=O)(=O)O
• Canonical SMILES: OC(CS(=O)(=O)O)CN1CCOCC1
• InChI: InChI=1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)
• InChIKey: NUFBIAUZAMHTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid
• IUPAC Traditional name: 2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid
• Synonyms: beta-Hydroxy-4-morpholineproanesulfonic acid; 3-(4-Morpholino)-2-hydroxypropanesulfonic acid; 2-hydroxy-3-morpholinopropane-1-sulfonic acid; 3-[N-Morpholino]-2-hydroxypropane sulfonic acid; β-Hydroxy-4-morpholinepropanesulfonic acid; MOPSO; β-Hydroxy-4-morpholinepropanesulfonic acid; 3-Morpholino-2-hydroxypropanesulfonic acid; MOPSO; 2-Hydroxy-3-morpholinopropanesulfonic acid; 3-(4-吗啉基)-2-羟基丙烷磺酸; β-羟基-4-吗啉丙磺酸; 3-吗啉-2-羟基丙磺酸

Database IDs

• CAS Number: 68399-77-9
• EC Number: 269-989-6
• MDL Number: MFCD00009629
• Beilstein Number: 1109697
• PubChem SID: 162102896
• PubChem CID: 109333

CALCULATED PROPERTIES

• Acid pKa: -1.0794966
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1533294
• LogD (pH = 7.4): -3.771829
• Log P: -3.116327
• Molar Refractivity: 49.7114 cm^3
• Polarizability: 20.542688 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.5 M at 20 °C, clear
• Apperance: Powder
• Melting Point: 275-280 °C (dec.); 276-279°C
• pKa: 6.9

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 98%
• Ignition Residue: ≤0.2% (as SO4)
• Impurities: ≤1% water
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤500 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤500 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Useful pH Range: 6.2 - 7.6
• Empirical Formula (Hill Notation): C7H15NO5S

DETAILS

MP Biomedicals - 02151707

Free Acid
Crystalline
Useful pH range, 6.2-7.4
U.S. Patent No. 4,169,950

Sigma Aldrich - 69940

Other Notes
New zwitterionic hydrogen buffer for biological research1