potassium 2-(hydrogen phosphonatooxy)(3-13C)prop-2-enoic acid

• ChemBase ID: 135111
• Molecular Formular: C3H4KO6P
• Molecular Mass: 207.12497584
• Monoisotopic Mass: 206.941611
• SMILES: [13CH2]=C(C(=O)O)OP(=O)(O)[O-].[K+]
• Canonical SMILES: OC(=O)C(=[13CH2])OP(=O)(O)[O-].[K+]
• InChI: InChI=1S/C3H5O6P.K/c1-2(3(4)5)9-10(6,7)8;/h1H2,(H,4,5)(H2,6,7,8);/q;+1/p-1/i1+1
• InChIKey: SOSDSEAIODNVPX-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(hydrogen phosphonatooxy)(3-^1^3C)prop-2-enoic acid
• IUPAC Traditional name: potassium 2-(hydrogen phosphonatooxy)(3-^1^3C)prop-2-enoic acid
• Synonyms: Phospho(enol)pyruvic acid-3-13C potassium salt; 磷烯醇丙酮酸-3-13C 钾盐

Database IDs

• PubChem SID: 162229386; 24880619
• PubChem CID: 23697314

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.068693
• LogD (pH = 7.4): -7.721958
• Log P: -0.63957554
• Molar Refractivity: 29.01 cm^3
• Polarizability: 11.825219 Å^3
• Polar Surface Area: 106.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 0.7594135

PROPERTIES

Physical Property

• Melting Point: 175 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 207.12 by atom % calculation
• Empirical Formula (Hill Notation): 13CC2H4KO6P

DETAILS

Sigma Aldrich - 571237

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.