disodium propane-1,3-disulfonate

• ChemBase ID: 130602
• Molecular Formular: C3H6Na2O6S2
• Molecular Mass: 248.18568
• Monoisotopic Mass: 247.94011847
• SMILES: C(CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)CCCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C3H8O6S2.2Na/c4-10(5,6)2-1-3-11(7,8)9;;/h1-3H2,(H,4,5,6)(H,7,8,9);;/q;2*+1/p-2
• InChIKey: DKGJFKPIUSHDIT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium propane-1,3-disulfonate
• IUPAC Traditional name: disodium propane-1,3-disulfonate
• Synonyms: Eprodisate disodium; NC 503; 1,3-Propanedisulfonic acid disodium salt; Disodium 1,3-propanedisulfonate; 1,3-丙二磺酸 二钠盐; 1,3-丙二磺酸二钠盐

Database IDs

• CAS Number: 36589-58-9
• MDL Number: MFCD00191483
• Beilstein Number: 3767479
• PubChem SID: 24898954; 162224880
• PubChem CID: 6451143

CALCULATED PROPERTIES

• Acid pKa: -1.9697242
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -6.4807143
• LogD (pH = 7.4): -6.4807315
• Log P: -1.7279339
• Molar Refractivity: 33.9636 cm^3
• Polarizability: 15.709389 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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% (dry wt.)

DETAILS

Sigma Aldrich - P8579

包装
25 g in glass bottle
Application
Reactant involved in synthesis of:
• Cadmium(II) bipyridine complex metal-organic frameworks with alkanedisulfonates1
• Alkylenedisulfonate inorganic-organic hybrid materials2Glycosaminoglycan mimetic involved in pharmacological studies for the treatment of amyloid A amyloidosis3