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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 133
実験および物理化学的性質
Solubility
392000
392 mg/mL at 0 °C
Melting Point
143-146 °C
143 - 146 °C
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)
- 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
- 酸解離定数(Pka)
- 1.74 · 1.74±0.10(Predicted)
- 外見
- Solid
- 色
- White to off-white
- 水溶解度
- 水に溶ける。
- BRN
- 1764355 · 1764355
- InChI
- InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
- InChIKey
- XUYJLQHKOGNDPB-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CP(O)(O)=O
- CAS データベース
- 4408 · 4408-78-0(CAS DataBase Reference)
化学的性質
化学的特性White powder
安全と法規制
GHS分類
GHS Classification
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
安全と保護具
Protective Action Criteria (PAC)
1.2 [mg/m3]
13 [mg/m3]
79 [mg/m3]
毒性情報
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
- 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
ATC Code
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
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.
用途と製造
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.
上流・下流製品情報
下流製品
サプライヤー61 社
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
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