(カルボキシメチル)ホスホン酸

Phosphonoacetic Acid

HCID 546

基本情報

CAS
4408-78-0
標準SMILES
O=C(O)CP(=O)(O)O
InChIKey
XUYJLQHKOGNDPB-UHFFFAOYSA-N
分子式
C2H5O5P
平均分子量
140.03 g/mol
単同位体質量
139.98746025

名称と識別子

優先名称
Phosphonoacetic Acid
IUPAC
2-phosphonoacetic acid
現地名
(カルボキシメチル)ホスホン酸
英語名
PHOSPHONOACETIC ACID
分子式
C2H5O5P
分子量
140.03

名称と別名

Phosphonoacetic acid4408-78-0FosfonetAcetic acid, phosphono-Carboxymethanephosphonic acidPhosphonacetic acidNSC-18205DTXSID2045107CHEBI:15732DTXCID0025107N919E46723NSC18205
名称をさらに表示
(ジヒドロキシホスフィニル)酢酸カルボキシメチルホスホン酸2-ホスホノ酢酸(カルボキシメチル)ホスホン酸ホスホネット2-(ジヒドロキシホスフィニル)酢酸ホスホノ酢酸ジヒドロキシホスフィニル酢酸(ホスホノ)酢酸AURORA KA-1453phosphonaceticacidphosphono-aceticaciEthephon Impurity 11
RefChem:862336Phosphonoacetate, Disodium224-558-12-phosphonoacetic acidphosphonoacetatePHOSPHONOACETICACIDFosfonoacetic acidMFCD00004311

データベース識別子

CAS
4408-78-0
PubChem CID
546
DTXSID
DTXSID2045107
ChEMBL
CHEMBL136061、CHEMBL50300
ChEBI
CHEBI:15732
UNII
N919E46723
EC Number
224-558-1
Nikkaji
J138.397C

物性

構造計算による物性

XLogP
-2
極性表面積
94.8 Ų
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
2
重原子数
8

実験および物理化学的性質

Solubility · 2 件

392000

392 mg/mL at 0 °C

Melting Point · 2 件

143-146 °C

143 - 146 °C

Vapor Pressure0.00000067 [mmHg]
Physical Description · 2 件

White crystalline powder; Odorless and hygroscopic; [Alfa Aesar MSDS]

Solid

Collision Cross Section · 2 件

134.5 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

134.4 Ų [M+Na]+

物理化学的性質

融点
143 · 143-146 °C (lit.)
沸点
490.2 · 490.2±47.0 °C(Predicted)
比重(密度)
1.858 · 1.858±0.06 g/cm3(Predicted)
屈折率
1.518 · 1.5180 (estimate)
貯蔵温度
2 · 2-8°C
溶解性
100 mg/mL、透明~微濁、無色 · 水:可溶100mg/mL、透明~微濁、無色

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral];H314 (11.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;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

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (88.6%);Skin Corr. 1B (11.4%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

1.2 [mg/m3]

13 [mg/m3]

79 [mg/m3]

毒性情報

Adverse EffectsDermatotoxin - Skin burns.;Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

安全データ

wgk
3
rtecs
AJ3278000
ridadr
UN3261
hs_code
29319019
risk_code
22
hazard_code
Xn

化学と産業

薬理情報

ATC Code · 2 件

J - Antiinfectives for systemic use;J05 - Antivirals for systemic use;J05A - Direct acting antivirals;J05AD - Phosphonic acid derivatives;J05AD02 - Fosfonet

QJ - Antiinfectives for systemic use;QJ05 - Antivirals for systemic use;QJ05A - Direct acting antivirals;QJ05AD - Phosphonic acid derivatives;QJ05AD02 - Fosfonet

MeSH Pharmacological Classification · 3 件

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Inhibitors of reverse transcriptase (RNA-DIRECTED DNA POLYMERASE), an enzyme that synthesizes DNA on an RNA template.

Tissue LocationsFibroblasts
Cellular LocationsCytoplasm

用途と製造

UsesA simple organophosphorus compound that inhibits DNA polymerase, especially in viruses and is used as an antiviral agent. [ChemIDplus]
応用分野 · 2 件

用途有機合成原料。

使用Phosphonoacetic acid inhibits deoxyribo nucleic acid polymerase, especially in viruses. It is used as an antiviral agent. Further, it is used in the preparation of 1-(dimethylamino)-2,2-bis[(dimethylimmonio)-methyl]ethene diperchlorate by reacting with phosphorus oxychloride.

上流・下流製品情報

下流製品

サプライヤー61 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海凛南医药科技有限公司15900633975;13262632028
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
湖南嘉航医药科技有限公司85521272 15200744171 · [email protected]

補足説明

定義ChEBI: A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group.

関連反応

5 件

化合物ノート

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