potassium 3-carboxy-2-(carboxymethyl)oxirane-2-carboxylate

• ChemBase ID: 152605
• Molecular Formular: C6H5KO7
• Molecular Mass: 228.198
• Monoisotopic Mass: 227.96723418
• SMILES: C(C(=O)O)C1(C(O1)C(=O)O)C(=O)[O-].[K+]
• Canonical SMILES: OC(=O)CC1(OC1C(=O)O)C(=O)[O-].[K+]
• InChI: InChI=1S/C6H6O7.K/c7-2(8)1-6(5(11)12)3(13-6)4(9)10;/h3H,1H2,(H,7,8)(H,9,10)(H,11,12);/q;+1/p-1
• InChIKey: LBTLPBOOVFHIGW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-carboxy-2-(carboxymethyl)oxirane-2-carboxylate
• IUPAC Traditional name: potassium 3-carboxy-2-(carboxymethyl)oxirane-2-carboxylate
• Synonyms: Aconitic acid oxide potassium salt; (±)-Epoxytricarballylic acid monopotassium salt; 乌头酸氧化物 钾盐; (±)-环氧丙三羧酸 单钾盐

Database IDs

• CAS Number: 303189-51-7
• MDL Number: MFCD00042985
• PubChem SID: 24868855; 162246750
• PubChem CID: 23701435

CALCULATED PROPERTIES

• Acid pKa: 3.2287672
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.9529166
• LogD (pH = 7.4): -9.674602
• Log P: -0.8761423
• Molar Refractivity: 44.2891 cm^3
• Polarizability: 13.755616 Å^3
• Polar Surface Area: 123.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (NT)
• Salt Data: K+
• Empirical Formula (Hill Notation): C6H5KO7 · H2O
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 45380

Packaging
1 g in glass bottle