2-(methylselanyl)acetate

• ChemBase ID: 2801
• Molecular Formular: C3H5O2Se-
• Molecular Mass: 152.0306
• Monoisotopic Mass: 152.9454754
• SMILES: C[Se]CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)C[Se]C
• InChI: InChI=1S/C3H6O2Se/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
• InChIKey: UOULLTHLSZQUIN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylselanyl)acetate
• IUPAC Traditional name: C3H5O2se
• Synonyms: [Methylseleno]Acetate

Database IDs

• PubChem SID: 160966249; 46506334
• PubChem CID: 1952

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1073232
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5200288
• LogD (pH = 7.4): -3.7334201
• Log P: -0.1474
• Molar Refractivity: 41.2824 cm^3
• Polarizability: 7.364668 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.19
• LOG S: -0.2
• Solubility (Water): 1.07e+02 g/l

DETAILS

DrugBank - DB03098

Drug information: experimental