CAS 41468-25-1 Pyridoxal 5'-phosphate monohydrate (HCID 38882)

基本情報

CAS: 41468-25-1
標準SMILES: Cc1ncc(COP(=O)(O)O)c(C=O)c1O.O
InChIKey: CEEQUQSGVRRXQI-UHFFFAOYSA-N
分子式: C8H12NO7P
平均分子量: 265.16 g/mol
単同位体質量: 265.03513872

名称と識別子

優先名称: Pyridoxal 5'-phosphate monohydrate
IUPAC: (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;hydrate
現地名: 5-りん酸ピリドキサール一水和物
英語名: Pyridoxal 5'-phosphate monohydrate
分子式: C8H12NO7P
分子量: 265.16

名称と別名

Pyridoxal 5'-phosphate monohydrateDTXSID7046594DTXCID50265944-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-, monohydrate4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, monohydrateRefChem:8709004-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-(phosphonooxy)methyl-, monohydrate41468-25-1Pyridoxal phosphate hydrate(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate hydratePyridoxal 5'-phosphate hydratePyridoxal-5-phosphate Monohydrate

名称をさらに表示

5-りん酸ピリドキサール一水和物5-りん酸ピリドキサール一水和物コデカルボキシラーゼ一水和物5‐りん酸ピリドキサール一水和物ピリドキサール-5-ホスファート一水和物りん酸ピリドキサール一水和物5′-リン酸ピリドキサール一水和物ピリドキサール-5-ホスファート一水和物, 98%ピリドキサールリン酸エステル水和物ピリドキサールリン酸エステル水和物 (JAN)ピリドキサールりん酸・水和物3-ヒドロキシ-2-メチル-5-[(ホスホノオキシ)メチル]-4-ピリジンカルボアルデヒド・水和物PLPPyridoxal 5'-phosphatePYRIDOXAL 5-PHOSPHATE MONOHYDRATEPYRIDOXAL PHOSPHATE MONOHYDRATEpCaspIEX-1pCDNA3.45-Phosphate MonohydratePyridoxal 5-phosphate monohydrate(PLP)

PYRIDOXAL-5'-PHOSPHATE MONOHYDRATEMFCD00149414(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate hydrate(1:x)C8H12NO7PPyridoxal phosphate (hydrate)Pyridoxal phosphate (monohydrate)Pyridoxal phosphate [JAN]Pyridoxal 5'-phosphate (hydrate)

データベース識別子

CAS: 41468-25-1
PubChem CID: 38882
DTXSID: DTXSID7046594
ChEBI: CHEBI:192625
UNII: 5V5IOJ8338
EC Number: 609-929-1

物性

構造計算による物性

極性表面積: 118 Å²
水素結合供与体数: 4
水素結合受容体数: 8
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 292

物理化学的性質

融点: 140 · 140-143 °C(lit.)
貯蔵温度: 2 · 2-8°C
溶解性: アセトニトリル（微量）、DMSO（微量）
外見: 結晶性粉末
色: ペールイエロー
由来生物: synthetic
水溶解度: 5 g/L · 5g/L(20℃)
Merck: 14 · 14,7979
BRN: 234749 · 234749
安定性: 空気に敏感、湿気に敏感
主な用途: 細胞分析
InChI: InChI=1S/C8H10NO6P.H2O/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;/h2-3,11H,4H2,1H3,(H2,12,13,14);1H2
InChIKey: CEEQUQSGVRRXQI-UHFFFAOYSA-N
SMILES: C1(COP(=O)(O)O)=CN=C(C)C(O)=C1C=O.O
CAS データベース: 41468 · 41468-25-1(CAS DataBase Reference)

化学的性質 · 1 件

化学的特性Pyridoxal Phosphate Hydrate occurs as a pale yellow-white to light yellow crystalline powder.It is slightly soluble in water, and practically insoluble in ethanol (99.5).It dissolves in dilute hydrochloric acid and in sodium hydroxide TS.The pH of a solution prepared by dissolving 0.1 g of Pyridoxal Phosphate Hydrate in 200 mL of water is between 3.0 and 3.5.Pyridoxal Phosphate Hydrate is colored to light red by light.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 2 reports by companies.；There are 0 notifications provided by 0 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 2 件

Chemical: 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, monohydrate

4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-(phosphonooxy)methyl-, monohydrate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

法規制情報

Regulatory Information · 2 件

Chemical: 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, monohydrate

4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-(phosphonooxy)methyl-, monohydrate: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 8-10-23
wgk: 2
tsca

化学と産業

薬理情報

Mechanism of Action · 1 件

MC-1 is a biologically active natural product which can be regarded as a chemical entity that has been evolutionarily selected and validated for binding to particular protein domains. Thus, its underlying structural architecture, or scaffold, has already been biologically established as safe and active, providing a powerful guiding principle for novel drug and library development.

応用分野 · 5 件

用途薬理研究用、医薬原料。

用途補酵素型ビタミン B6 です。アミノ酸代謝に作用します。

使用Pyridoxal 5-phosphate (PLP) (active form of Vitamin B6) is an enzyme prosthetic group that acts as a coenzyme in transamination, decarboxylation and deamination reactions such as the conversion of dopa into dopamine; of glutamate into GABA; of histidine to histamine. PLP works mechanistically through formation of a Schiff-base.

使用Pyridoxal 5'-phosphate monohydrate is a water-soluble form of Pyridoxal 5′-phosphate (PLP), which can be used to synthesise the drug MC-1, a cardioprotective agent designed to reduce damage to the heart when arteries are blocked and subsequently reopened after bypass surgery. It is also widely used to cure the Parkinson's disease clinically.

一般的な説明Pyridoxal 5'-phosphate (PLP, vitamin B6) is an essential cofactor in all living systems. It is one of the most versatile cofactors and participates in transamination, decarboxylation, racemization, Cα-Cβ cleavage and α-β elimination reactions. PLP plays an important role in amino acid and carbohydrate metabolism and has been implicated in singlet oxygen resistance. PLP can be used as a dietary supplement in cases of vitamin B6 deficiency. Reduced levels of PLP in the brain can cause neurological dysfunction. By inhibiting AGE formation and working as a coenzyme in chemical reactions, pyridoxal 5’-phosphate can support healthy nerve, eye, cardiovascular and kidney function.