[2-(N-hydroxyformamido)ethyl]phosphonic acid

• ChemBase ID: 2835
• Molecular Formular: C3H8NO5P
• Molecular Mass: 169.073081
• Monoisotopic Mass: 169.01400899
• SMILES: ON(CCP(=O)(O)O)C=O
• Canonical SMILES: O=CN(CCP(=O)(O)O)O
• InChI: InChI=1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)
• InChIKey: NBAIGNUEKZLOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(N-hydroxyformamido)ethyl]phosphonic acid
• IUPAC Traditional name: C3H8NO5P
• Synonyms: [2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid

Database IDs

• PubChem SID: 46504457; 160966283
• PubChem CID: 446273

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7873467
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.6473413
• LogD (pH = 7.4): -4.7523947
• Log P: -2.3569274
• Molar Refractivity: 31.9695 cm^3
• Polarizability: 12.7224045 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.17
• LOG S: -0.9
• Solubility (Water): 2.15e+01 g/l

DETAILS

DrugBank - DB03135

Drug information: experimental