[2-(N-bromoacetamido)ethoxy]phosphonic acid

• ChemBase ID: 2006
• Molecular Formular: C4H9BrNO5P
• Molecular Mass: 261.995721
• Monoisotopic Mass: 260.94017102
• SMILES: CC(=O)N(Br)CCOP(=O)(O)O
• Canonical SMILES: CC(=O)N(CCOP(=O)(O)O)Br
• InChI: InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)
• InChIKey: DPNUMPJWOVYEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(N-bromoacetamido)ethoxy]phosphonic acid
• IUPAC Traditional name: C4H9BrNO5P
• Synonyms: N-Bromoacetyl-Aminoethyl Phosphate

Database IDs

• PubChem SID: 46507274; 160965461
• PubChem CID: 4354

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4890367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1144938
• LogD (pH = 7.4): -4.0099154
• Log P: -0.70801294
• Molar Refractivity: 44.463 cm^3
• Polarizability: 17.704502 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.68
• LOG S: -1.2
• Solubility (Water): 1.67e+01 g/l

DETAILS

DrugBank - DB02257

Drug information: experimental