Phosphoenolpyruvic acid cyclohexylammonium salt CAS#: 10526-80-4; 凯望编码 (ChemWhat Code): 38345

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Phosphoenolpyruvic acid cyclohexylammonium salt
IUPAC Namecyclohexanamine;2-phosphonooxyprop-2-enoic acid
分子结构Phosphoenolpyruvic-acid-cyclohexylammonium-salt-CAS-10526-80-4
CAS编号 10526-80-4
EINECS Number234-084-7
MDL NumberMFCD00036375
别名10526-80-4
Cyclohexanamine 2-(phosphonooxy)acrylate
Phospho(enol)pyruvic acid cyclohexylammonium salt
PHOSPHOENOLPYRUVIC ACID CYCLOHEXYLAMMONIUM SALT
EINECS 234-084-7
DTXSID3065110
2-(Phosphonooxy)-2-propenoic acid monopotassium salt
MFCD00036375
cyclohexylamine; phosphoenolpyruvic acid
2-Propenoic acid, 2-phosphonoxy-, monocyclohexylammonium salt
Phosphoenolpyruvic acid (cyclohexylammonium salt)
C9H18NO6P
Cyclohexylamine, Compound with 2-Hydroxyacrylic Acid, di-H Phosphate (1:1) (7CI)Cyclohexylammonium Phosphoenolpyruvate; 2-Phosphoenolpyruvate Monocyclohexylammonium(PEP)
2-(Phosphonooxy)acrylic acid, compound with cyclohexylamine (1:1)
SCHEMBL1611871
DTXCID0032944
VHFCNZDHPABZJO-UHFFFAOYSA-N
AKOS015895036
CS-W012420
P0758
P-6101
Phosphoenolpyruvic acid (cyclohexylammoniu salt)
Phosphoenolpyruvic acid (cyclohexylammoniu?m salt)
Phosphoenolpyruvic acid mono(cyclohexylammonium) salt
Phospho(enol)pyruvic acid cyclohexylammonium salt, >=97% (enzymatic)
分子式C9H18NO6P
分子量267.22
InChIInChI=1S/C6H13N.C3H5O6P/c7-6-4-2-1-3-5-6;1-2(3(4)5)9-10(6,7)8/h6H,1-5,7H2;1H2,(H,4,5)(H2,6,7,8)
InChI KeyVHFCNZDHPABZJO-UHFFFAOYSA-N
Isomeric SMILESC=C(C(=O)O)OP(=O)(O)O.C1CCC(CC1)N

Physical Data

AppearanceWhite Powder
Melting Point, °C
143 – 146
144 – 146

Spectra

No data available

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Phosphoenolpyruvic acid cyclohexylammonium salt CAS 10526-80-4
Route of Synthesis (ROS) of Phosphoenolpyruvic acid cyclohexylammonium salt CAS 10526-80-4
ConditionsYield
(i) DCC, Py, (ii) /BRN= 1098229/; Multistep reaction;

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement CodesP261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationStore at 2~8 ℃, Sealed and away from light.
HS Code
StorageStore at 2~8 ℃, Sealed and away from light.
Shelf Life1 year
Druglikeness
Lipinski rules component
分子量267.219
logP
HBA7
HBD4
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)139.89
Rotatable Bond (RotB)3
Matching Veber Rules2
Use Pattern
Phosphoenolpyruvate monocylohexylamine salt (PEP monocylohexylamine salt) is an important organophosphorus compound, primarily used in the fields of biochemistry and pharmaceutical research with the following applications:
Substrate in Enzyme Reactions: Phosphoenolpyruvate (PEP) is a key intermediate in the glycolysis pathway. The monocylohexylamine salt form of PEP can be used in vitro to study substrate behavior in enzyme reactions, especially in research involving glycolysis or energy metabolism.
Phosphoenolpyruvate Carboxykinase (PEPCK) Studies: PEP is a critical substrate in reactions catalyzed by PEPCK, a key enzyme in the gluconeogenesis pathway. Studying this process is essential for understanding metabolism, diabetes, and other metabolic disorders.
ATP Synthesis: In vitro ATP synthesis experiments often use PEP to provide phosphate groups, generating ATP through reactions with ADP. This is highly valuable for research on cellular energy metabolism.
Drug Development and Biomedical Research: PEP monocylohexylamine salt may be used in the development of metabolism-related drugs, particularly for research targeting metabolic pathways associated with diseases such as cancer or diabetes.

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