trisodium tetrahydrate hydrogen (phosphonatomethyl)phosphonate

• ChemBase ID: 131445
• Molecular Formular: CH11Na3O10P2
• Molecular Mass: 314.008872
• Monoisotopic Mass: 313.95205266
• SMILES: C(P(=O)(O)[O-])P(=O)([O-])[O-].O.O.O.O.[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]P(=O)(CP(=O)(O)[O-])[O-].O.O.O.O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/CH6O6P2.3Na.4H2O/c2-8(3,4)1-9(5,6)7;;;;;;;/h1H2,(H2,2,3,4)(H2,5,6,7);;;;4*1H2/q;3*+1;;;;/p-3
• InChIKey: NPZGSDFOXPZGAQ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium tetrahydrate hydrogen (phosphonatomethyl)phosphonate
• IUPAC Traditional name: trisodium tetrahydrate hydrogen phosphonatomethylphosphonate
• Synonyms: Methylenediphosphonic acid trisodium salt tetrahydrate; 亚甲基二膦酸 三钠盐 四水合物

Database IDs

• CAS Number: 207556-02-3
• MDL Number: MFCD00149085
• PubChem SID: 24856578; 24896703; 162225723
• PubChem CID: 71308443

CALCULATED PROPERTIES

• Acid pKa: 1.2687747
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.9396544
• LogD (pH = 7.4): -7.0868974
• Log P: -2.3549147
• Molar Refractivity: 24.5134 cm^3
• Polarizability: 11.315556 Å^3
• Polar Surface Area: 123.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: HOP(O)(ONa)CH2P(O)(ONa)2·4H2O

DETAILS

Sigma Aldrich - 274291

Packaging
1 g in glass bottle