potassium (2S,3R)-3-carboxy-2-(carboxymethyl)-3-hydroxypropanoate

• ChemBase ID: 152455
• Molecular Formular: C6H7KO7
• Molecular Mass: 230.21388
• Monoisotopic Mass: 229.98288424
• SMILES: C([C@@H]([C@H](C(=O)O)O)C(=O)[O-])C(=O)O.[K+]
• Canonical SMILES: OC(=O)C[C@@H]([C@H](C(=O)O)O)C(=O)[O-].[K+]
• InChI: InChI=1S/C6H8O7.K/c7-3(8)1-2(5(10)11)4(9)6(12)13;/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);/q;+1/p-1/t2-,4+;/m0./s1
• InChIKey: IVLPTBJBFVJENN-LEJBHHMKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2S,3R)-3-carboxy-2-(carboxymethyl)-3-hydroxypropanoate
• IUPAC Traditional name: potassium (2S,3R)-3-carboxy-2-(carboxymethyl)-3-hydroxypropanoate
• Synonyms: (1R,2S)-1-Hydroxy-1,2,3-propanetricarboxylic acid monopotassium salt; Ds-(+)-threo-Isocitric acid monopotassium salt; (+)-Potassium Ds-threo-isocitrate monobasic; (1R,2S)-1-羟基-1,2,3-丙烷三羧酸 单钾盐; Ds-(+)-苏式-异柠檬酸 单钾盐; (+)-Ds-苏式-异柠檬酸二氢钾

Database IDs

• CAS Number: 20226-99-7
• Beilstein Number: 3767339
• PubChem SID: 162246600; 24881194
• PubChem CID: 23688910

CALCULATED PROPERTIES

• Acid pKa: 3.0683239
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.0456996
• LogD (pH = 7.4): -9.57552
• Log P: -1.4463283
• Molar Refractivity: 46.5532 cm^3
• Polarizability: 14.359511 Å^3
• Polar Surface Area: 134.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~185 °C (dec.)
• Optical Rotation: [α]20/D +20.5±1°, c = 2% in H2O

Safety Information

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

Product Information

• Purity: ≥98.0% (NT)
• Empirical Formula (Hill Notation): C6H7KO7

DETAILS

Sigma Aldrich - 58790

Other Notes
Substrate for the characterization of isocitrate dehydrogenase1
Packaging
1 g in glass bottle
250 mg in glass bottle