dimethyl {2-[(hydroxymethyl)carbamoyl]ethyl}phosphonate

• ChemBase ID: 68647
• Molecular Formular: C6H14NO5P
• Molecular Mass: 211.152821
• Monoisotopic Mass: 211.06095918
• SMILES: C(=O)(CCP(=O)(OC)OC)NCO
• Canonical SMILES: OCNC(=O)CCP(=O)(OC)OC
• InChI: InChI=1S/C6H14NO5P/c1-11-13(10,12-2)4-3-6(9)7-5-8/h8H,3-5H2,1-2H3,(H,7,9)
• InChIKey: MCONGYNHPPCHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {2-[(hydroxymethyl)carbamoyl]ethyl}phosphonate
• IUPAC Traditional name: dimethyl 2-(hydroxymethylcarbamoyl)ethylphosphonate
• Synonyms: 3-(Dimethylphosphono)-N-methylolpropionamide

Database IDs

• CAS Number: 20120-33-6
• MDL Number: MFCD00468093
• PubChem SID: 162034377
• PubChem CID: 29959

CALCULATED PROPERTIES

• Acid pKa: 12.360074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3662348
• LogD (pH = 7.4): -1.3662391
• Log P: -1.3662348
• Molar Refractivity: 44.8711 cm^3
• Polarizability: 18.52665 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%