dilithium(1+) ion (carbamoyloxy)phosphonate

• ChemBase ID: 132425
• Molecular Formular: CH2Li2NO5P
• Molecular Mass: 152.886041
• Monoisotopic Mass: 152.9990679
• SMILES: [Li+].[Li+].C(=O)(N)OP(=O)([O-])[O-]
• Canonical SMILES: NC(=O)OP(=O)([O-])[O-].[Li+].[Li+]
• InChI: InChI=1S/CH4NO5P.2Li/c2-1(3)7-8(4,5)6;;/h(H2,2,3)(H2,4,5,6);;/q;2*+1/p-2
• InChIKey: TUHZSMCNIUXAIJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dilithium(1+) ion (carbamoyloxy)phosphonate
• IUPAC Traditional name: dilithium(1+) ion carbamoyl phosphate(2-)
• Synonyms: CAP-Li2; Carbamoylphosphate dilithium salt; Carbamyl phosphoric acid dilithium salt; Lithium carbamoylphosphate dibasic hydrate; 氨基甲酰磷酸 二锂盐

Database IDs

• CAS Number: 1866-68-8(anhydrous)
• MDL Number: MFCD00038144
• Beilstein Number: 6128395
• PubChem SID: 24892798; 162226702
• PubChem CID: 168945

CALCULATED PROPERTIES

• Acid pKa: 1.1011909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6748161
• LogD (pH = 7.4): -4.8503876
• Log P: -1.2107564
• Molar Refractivity: 20.2367 cm^3
• Polarizability: 9.040348 Å^3
• Polar Surface Area: 115.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥85%
• Quality: may contain ~25% free acid (determined by PNMR)

DETAILS

Sigma Aldrich - C5625

包装
10 mg in autosmp vl