Phosphoethanolamine (HCID 1015)

名称と識別子

優先名称: Phosphoethanolamine
IUPAC: 2-aminoethyl dihydrogen phosphate
現地名: O-ホスホリルエタノールアミン
英語名: O-Phosphorylethanolamine
分子式: C2H8NO4P
分子量: 141.06

名称と別名

O-Phosphorylethanolamine2-Aminoethyl dihydrogen phosphate1071-23-4O-PhosphoethanolaminePhosphorylethanolaminephosphoethanolamineColamine phosphateethanolamine phosphateEthanolamine O-phosphatePhosphonoethanolaminePhosphorylcolamineMono(2-aminoethyl) phosphate

名称をさらに表示

O-ホスホリルエタノールアミンりん酸(2-アミノエチル)ホスホリルエタノールアミン2-アミノエタノール二水素ホスファートO-ホスホエタノールアミンりん酸2-アミノエチルホスホエタノールアミン2-アミノエチル二水素ホスファートエタノールアミンホスファート2-アミノエタノールりん酸りん酸二水素2-アミノエチルりん酸二水素(2-アミノエチル)りん酸コラミンO-ホスホエタノールアミン標準物質PHOSPHORYL COLAMINEPe 104NSC 254167NSC 25416)PHOSPHOCOLAMINEFosforilcolamine

COLAMINE PHOSPHORIC ACIDColaminphosphoric acid(2-aminoethoxy)phosphonic acidmonoaminoethyl phosphate2-amino-ethanol phosphateEthanolamine acid phosphateEthanol, 2-amino-, dihydrogen phosphate (ester)phosphoryl-ethanolamine

データベース識別子

CAS: 1071-23-4
PubChem CID: 1015
DTXSID: DTXSID5061453
ChEMBL: CHEMBL146972
ChEBI: CHEBI:17553
UNII: 78A2BX7AEU
EC Number: 213-988-5
Nikkaji: J12.176B

物性

構造計算による物性

XLogP: -4.8
極性表面積: 92.8 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 8
形式電荷: 0
複雑度: 98

実験および物理化学的性質

Solubility72 mg/mL

Melting Point · 2 件

241-243 °C

241 - 243 °C

Physical DescriptionSolid

Collision Cross Section · 3 件

121.6 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

123 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；123.2 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

123.4 Å² [M-H]-

物理化学的性質

融点: 241 · 241-243 °C(lit.)
沸点: 335.8 · 335.8±44.0 °C(Predicted)
比重(密度): 1.554 · 1.554±0.06 g/cm3(Predicted)
貯蔵温度: 30 °C · Store below +30°C.
水溶解度: Soluble in water
溶解性: PBS (pH 7.2): 10 mg/ml
酸解離定数(Pka): 1 · pK1:5.838(+1);pK2:10.638(0) (25°C)
外見: powder to crystal
色: White to Light yellow
BRN: 1758916 · 1758916
InChI: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
SMILES: C(OP(O)(O)=O)CN
CAS データベース: 1071 · 1071-23-4(CAS DataBase Reference)
EPAの化学物質情報: 2 · Ethanol, 2-amino-, dihydrogen phosphate (ester) (1071-23-4)

化学的性質

化学的特性O-PHOSPHORYLETHANOLAMINE is white powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 3.7% (3 of 80) of reports.

Danger

H314 (92.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (38.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 80 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 3 of 80 reports by companies.；There are 5 notifications provided by 77 of 80 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 InformationPhosphorylethanolamine: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (92.5%)；Eye Dam. 1 (38.8%)

法規制情報

Regulatory InformationPhosphorylethanolamine: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
rtecs: KJ5830000
ridadr: UN 3261 8/PG 2
毒性: LD50 orally in Rabbit: 5820 mg/kg
hs_code: 29221990
risk_code: 25-34
化審法: (2)-2917
hazard_code: T,C
safety_code: 26-36/37/39-45-27
hazard_class: 8
packing_group: III
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Tissue LocationsPlacenta

Cellular LocationsCytoplasm；Endoplasmic reticulum

Metabolite Pathways · 1 件

Fabry disease；Gaucher Disease；Globoid Cell Leukodystrophy；Krabbe disease；Lamivudine Metabolism Pathway；Metachromatic Leukodystrophy (MLD)；Phosphatidylcholine Biosynthesis；Phosphatidylcholine Biosynthesis PC(11D3/11D3)；Phosphatidylcholine Biosynthesis PC(11D3/11D5)；Phosphatidylcholine Biosynthesis PC(11D3/11M3)；Total 1853 pathways, visit the HMDB page for details

用途と製造

General Manufacturing InformationEthanol, 2-amino-, 1-(dihydrogen phosphate): ACTIVE

応用分野

用途有機合成原料。

使用O-PHOSPHORYLETHANOLAMINEe is used in the synthesis of Sphingomyelin, a type of sphingolipid found in animal cell membrane.

調製方法 · 1 件

純化方法Purification by recrystallisation from aqueous EtOH gives a hydrate (m 140-141o). Its solubility in H2O is 17% and 0.003% in MeOH or EtOH at 22o. [F.lisch & .sterberg J Biol Chem 234 2298 1959, Baer & Staucer Can J Chem 34 434 1956, Christensen J Biol Chem 135 399 1940.] It is a potent inhibitor of ornithine decarboxylase [Gilad & Gilad Biochem Biophys Res Commun 122 277 1984]. [Beilstein 4 IV 1415.]

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

山东新高度生物医药科技有限公司13583306133 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

補足説明 · 1 件

定義ChEBI: The ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain.

O-ホスホリルエタノールアミン

基本情報