tetrasodium (phosphonatoamino)phosphonate

• ChemBase ID: 130568
• Molecular Formular: HNNa4O6P2
• Molecular Mass: 264.917642
• Monoisotopic Mass: 264.88698714
• SMILES: N(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]P(=O)(NP(=O)([O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/H5NO6P2.4Na/c2-8(3,4)1-9(5,6)7;;;;/h(H5,1,2,3,4,5,6,7);;;;/q;4*+1/p-4
• InChIKey: KDZOOFFPQVQSQG-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium (phosphonatoamino)phosphonate
• IUPAC Traditional name: tetrasodium phosphonatoaminophosphonate
• Synonyms: Imidodiphosphate sodium salt; 亚氨二磷酸盐 钠盐

Database IDs

• CAS Number: 26039-10-1
• EC Number: 247-423-9
• PubChem SID: 24895908; 162224846
• PubChem CID: 71308320

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.1341395
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -7.5790668
• LogD (pH = 7.4): -9.239324
• Log P: -2.171063
• Molar Refractivity: 22.9878 cm^3
• Polarizability: 10.641668 Å^3
• Polar Surface Area: 138.41 Å^2

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%

DETAILS

Sigma Aldrich - I0631

包装
1 g in poly bottle