2-(dimethylphosphoryl)-2-hydroxyacetic acid

• ChemBase ID: 243389
• Molecular Formular: C4H9O4P
• Molecular Mass: 152.085621
• Monoisotopic Mass: 152.0238454
• SMILES: C(P(=O)(C)C)(C(=O)O)O
• Canonical SMILES: OC(=O)C(P(=O)(C)C)O
• InChI: InChI=1S/C4H9O4P/c1-9(2,8)4(7)3(5)6/h4,7H,1-2H3,(H,5,6)
• InChIKey: UTDPHALOLFEIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylphosphoryl)-2-hydroxyacetic acid
• IUPAC Traditional name: (dimethylphosphoryl)(hydroxy)acetic acid
• Synonyms: 2-(dimethylphosphoryl)-2-hydroxyacetic acid

Database IDs

• MDL Number: MFCD20638762
• PubChem SID: 164299299
• PubChem CID: 119559

CALCULATED PROPERTIES

• Acid pKa: 4.0002165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8327885
• LogD (pH = 7.4): -5.5070634
• Log P: -2.3229835
• Molar Refractivity: 31.5134 cm^3
• Polarizability: 12.748851 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.973

Product Information

• Purity: 95%