sodium (1,2,3-13C3)prop-2-ynoate

• ChemBase ID: 176944
• Molecular Formular: C3HNaO2
• Molecular Mass: 95.00657451
• Monoisotopic Mass: 94.99748807
• SMILES: [13C](#[13CH])[13C](=O)[O-].[Na+]
• Canonical SMILES: [O-][13C](=O)[13C]#[13CH].[Na+]
• InChI: InChI=1S/C3H2O2.Na/c1-2-3(4)5;/h1H,(H,4,5);/q;+1/p-1/i1+1,2+1,3+1
• InChIKey: LWLVRCRDPVJBKL-HCULJTSZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1,2,3-^1^3C₃)prop-2-ynoate
• IUPAC Traditional name: sodium (1,2,3-^1^3C₃)prop-2-ynoate
• Synonyms: Acetylenecarboxylic Acid-13C3 Sodium Salt; 2-Propynoic Acid-13C3 Sodium Salt; Sodium Propiolate-13C3; Sodium Propynoate-13C3; Propiolic Acid-13C3 Sodium Salt

Database IDs

• PubChem SID: 164232854
• PubChem CID: 71751785

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

DETAILS

Toronto Research Chemicals - P786332

Labelled Propiolic Acid (P786332). 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)