sodium sodium hydride hydrogen [1-(carboxymethyl)-1-methylcarbamimidamido]phosphonate

• ChemBase ID: 295357
• Molecular Formular: C4H9N3Na2O5P
• Molecular Mass: 256.084661
• Monoisotopic Mass: 256.0075206
• SMILES: CN(CC(=O)O)C(=N)NP(=O)(O)[O-].[Na].[Na+]
• Canonical SMILES: OC(=O)CN(C(=N)NP(=O)(O)[O-])C.[Na].[Na+]
• InChI: InChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;;+1/p-1
• InChIKey: QIUXLHULXVWEJO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium sodium hydride hydrogen [1-(carboxymethyl)-1-methylcarbamimidamido]phosphonate
• IUPAC Traditional name: sodium sodium hydride hydrogen 1-(carboxymethyl)-1-methylcarbamimidamidophosphonate
• Synonyms: Sodium creatine phosphate dibasic tetrahydrate; Creatine phosphate disodium salt tetrahydrate; 四水合肌酸磷酸二钠盐

Database IDs

• CAS Number: 71519-72-7
• EC Number: 213-074-6
• MDL Number: MFCD00150192
• PubChem SID: 180680888
• PubChem CID: 73995028

CALCULATED PROPERTIES

• Acid pKa: -1.0991335
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.6075225
• LogD (pH = 7.4): -7.4003296
• Log P: -2.2505374
• Molar Refractivity: 52.0562 cm^3
• Polarizability: 16.328691 Å^3
• Polar Surface Area: 136.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%