sodium prop-2-ynoate

• ChemBase ID: 176943
• Molecular Formular: C3HNaO2
• Molecular Mass: 92.02861
• Monoisotopic Mass: 91.98742355
• SMILES: C(#C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C#C.[Na+]
• InChI: InChI=1S/C3H2O2.Na/c1-2-3(4)5;/h1H,(H,4,5);/q;+1/p-1
• InChIKey: LWLVRCRDPVJBKL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium prop-2-ynoate
• IUPAC Traditional name: sodium propiolate
• Synonyms: Acetylenecarboxylic Acid Sodium Salt; 2-Propynoic Acid Sodium Salt; Sodium Propiolate; Sodium Propynoate; Propiolic Acid Sodium Salt

Database IDs

• CAS Number: 920-38-7
• PubChem SID: 164232853
• PubChem CID: 4314123

CALCULATED PROPERTIES

• Acid pKa: 1.9903686
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.0365708
• LogD (pH = 7.4): -3.341814
• Log P: 0.18196973
• Molar Refractivity: 26.6211 cm^3
• Polarizability: 5.654532 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pink Solid

DETAILS

Toronto Research Chemicals - P786330

A bactericidal and fungicidal.

REFERENCES

• Schoppelrei, J., et al.: J. Phys. Chem., 100, 14343 (1996)
• Kolb, H., et al.: Drug Discovery Today, 8, 1128 (1996)