disodium 2-(phosphonatooxy)propane-1,3-diol

• ChemBase ID: 287085
• Molecular Formular: C3H7Na2O6P
• Molecular Mass: 216.037381
• Monoisotopic Mass: 215.97756314
• SMILES: O=P([O-])([O-])OC(CO)CO.[Na+].[Na+]
• Canonical SMILES: OCC(OP(=O)([O-])[O-])CO.[Na+].[Na+]
• InChI: InChI=1S/C3H9O6P.2Na/c4-1-3(2-5)9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2
• InChIKey: AVPCPPOOQICIRJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(phosphonatooxy)propane-1,3-diol
• IUPAC Traditional name: disodium glycerol 2-phosphate
• Synonyms: Sodium 1,3-dihydroxypropan-2-yl phosphate; beta-Glycerol phosphate disodium salt pentahydrate; Sodium beta-glycerophosphate pentahydrate; 五水β-甘油磷酸钠

Database IDs

• CAS Number: 13408-09-8
• EC Number: 212-464-3
• MDL Number: MFCD00002135; MFCD00149083
• Beilstein Number: 3744328
• Merck Index: 148622
• PubChem SID: 180672616
• PubChem CID: 6101544

CALCULATED PROPERTIES

• Acid pKa: 1.1346252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4191055
• LogD (pH = 7.4): -5.5677385
• Log P: -1.9625801
• Molar Refractivity: 29.1456 cm^3
• Polarizability: 12.625253 Å^3
• Polar Surface Area: 112.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• RTECS: UA0600000
• TSCA Listed: 是

Product Information

• Purity: 95+%