(カルボキシメチル)ホスホン酸
Phosphonoacetic Acid
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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
- C2.H5.O5.P
- 平均分子量
- 140.03 g/mol
- 単同位体質量
- 139.98746025
概要
Phosphonoacetic acid is 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. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and an antiviral agent. It is a monocarboxylic acid and a member of phosphonic acids. It is functionally related to an acetic acid and a phosphonic acid. It is a conjugate acid of a hydrogen phosphonatoacetate(2-).
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
物性
構造計算による物性補完中
- 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
- 形式電荷
- 0
- 複雑度
- 133
実験および物理化学的性質
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
Solubility392 mg/mL at 0 °C
Melting Point
143-146 °C
143 - 146 °C
Vapor Pressure0.00000067 [mmHg]
Physical Description
White crystalline powder; Odorless and hygroscopic; [Alfa Aesar MSDS]
Solid
Collision Cross Section
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)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]
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.
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%)
安全と保護具
Protective Action Criteria (PAC)
1.2 [mg/m3]
13 [mg/m3]
79 [mg/m3]
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
安全データ
- wgk
- 3
- rtecs
- AJ3278000
- ridadr
- UN3261
- hs_code
- 29319019
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 26-36/37/39
化学と産業
薬理情報
ATC Code
J - Antiinfectives for systemic use
QJ - Antiinfectives for systemic use
MeSH Pharmacological Classification
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
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.
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