disodium (carbamoyloxy)phosphonate

• ChemBase ID: 130636
• Molecular Formular: CH2NNa2O5P
• Molecular Mass: 184.983581
• Monoisotopic Mass: 184.94659736
• SMILES: C(=O)(N)OP(=O)([O-])[O-].[Na+].[Na+]
• Canonical SMILES: NC(=O)OP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/CH4NO5P.2Na/c2-1(3)7-8(4,5)6;;/h(H2,2,3)(H2,4,5,6);;/q;2*+1/p-2
• InChIKey: ZZRCKSSPGJOTEE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (carbamoyloxy)phosphonate
• IUPAC Traditional name: disodium carbamoyl phosphate(2-)
• Synonyms: Carbamyl phosphate disodium salt; 氨基甲酰磷酸 二钠盐

Database IDs

• CAS Number: 72461-86-0
• EC Number: 276-671-0
• MDL Number: MFCD00069931
• PubChem SID: 24892666; 162224914
• PubChem CID: 11970596

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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥80%

DETAILS

Sigma Aldrich - C4135

包装
1 g in poly bottle