disodium heptahydrate [2,5-dioxo-4,4-diphenyl(2,4,5-13C3,1,3-15N2)imidazolidin-1-yl]methyl phosphate

• ChemBase ID: 135093
• Molecular Formular: C16H27N2Na2O13P
• Molecular Mass: 537.30926331
• Monoisotopic Mass: 537.10874843
• SMILES: c1ccc(cc1)[13C]1([13C](=O)[15N]([13C](=O)[15NH]1)COP(=O)([O-])[O-])c1ccccc1.O.O.O.O.O.O.O.[Na+].[Na+]
• Canonical SMILES: O=[13C]1[15N](COP(=O)([O-])[O-])[13C](=O)[15NH][13C]1(c1ccccc1)c1ccccc1.O.O.O.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C16H15N2O6P.2Na.7H2O/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23;;;;;;;;;/h1-10H,11H2,(H,17,20)(H2,21,22,23);;;7*1H2/q;2*+1;;;;;;;/p-2/i14+1,15+1,16+1,17+1,18+1
• InChIKey: KFGQDIBFHJVFDV-WSWAXWECSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium heptahydrate [2,5-dioxo-4,4-diphenyl(2,4,5-^1^3C₃,1,3-^1^5N₂)imidazolidin-1-yl]methyl phosphate
• IUPAC Traditional name: disodium heptahydrate [2,5-dioxo-4,4-diphenyl(2,4,5-^1^3C₃,1,3-^1^5N₂)imidazolidin-1-yl]methyl phosphate
• Synonyms: Fosphenytoin-2,4,5-13C3,15N2 disodium salt heptahydrate; 磷苯妥英-2,4,5-13C3,15N2 二钠盐 七水合物

Database IDs

• MDL Number: MFCD04118219
• PubChem SID: 162229368
• PubChem CID: 71309080

CALCULATED PROPERTIES

• Acid pKa: 1.4607412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.74049556
• LogD (pH = 7.4): -1.6477319
• Log P: 1.6680293
• Molar Refractivity: 84.8103 cm^3
• Polarizability: 33.743156 Å^3
• Polar Surface Area: 121.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 567.35 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C13H2715N2Na2O7P

DETAILS

Sigma Aldrich - 607622

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.