2-{[hydroxy(potassiooxy)phosphoryl]oxy}prop-2-enoic acid

• ChemBase ID: 105997
• Molecular Formular: C3H4KO6P
• Molecular Mass: 206.132321
• Monoisotopic Mass: 205.93825616
• SMILES: OC(=O)C(=C)OP(=O)(O)O[K]
• Canonical SMILES: OP(=O)(O[K])OC(=C)C(=O)O
• 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
• InChIKey: SOSDSEAIODNVPX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[hydroxy(potassiooxy)phosphoryl]oxy}prop-2-enoic acid
• IUPAC Traditional name: 2-{[hydroxy(potassiooxy)phosphoryl]oxy}prop-2-enoic acid
• Synonyms: 2-[Phosphonooxy]-2-propenoic Acid; PEP; PHOSPHOENOLPYRUVIC ACID MONOPOTASSIUM SALT

Database IDs

• CAS Number: 4265-07-0
• EC Number: 224-247-0
• PubChem SID: 162092962
• PubChem CID: 23678879

CALCULATED PROPERTIES

• Acid pKa: 1.9983977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.9615607
• LogD (pH = 7.4): -6.1521044
• Log P: -0.2904
• Molar Refractivity: 28.9173 cm^3
• Polarizability: 14.4779215 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02195707

Monopotassium Salt