基本情報
- 標準SMILES
NC(=O)C(=O)O- InChIKey
SOWBFZRMHSNYGE-UHFFFAOYSA-N- 分子式
- C2H3NO3
- 平均分子量
- 89.05 g/mol
- 単同位体質量
- 89.01129296
概要
Oxamic acid is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an oxamate.
名称と識別子
- 優先名称
- Oxamic Acid
- IUPAC
- oxamic acid
- 現地名
- オキサミン酸
- 英語名
- Oxamic acid
- 分子式
- C2H3NO3
- 分子量
- 89.05
名称と別名
名称をさらに表示
データベース識別子
- CAS
471-47-6、66257-53-2- PubChem CID
- 974
- DTXSID
DTXSID6060052- ChEMBL
CHEMBL15976- ChEBI
CHEBI:18058- UNII
- QU60N5OPLG
- EC Number
- 207-443-0
- Nikkaji
- J5.942K
物性
構造計算による物性
- XLogP
- -0.9
- 極性表面積
- 80.4 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 86.8
実験および物理化学的性質
Pesticides
Pesticides -> Insect Repellents
Environmental transformation -> Pesticide transformation products (metabolite, successor)
物理化学的性質
- 融点
- 207 · 207-210 °C (dec.) (lit.)
- 沸点
- 165.08 °C · 165.08°C (rough estimate)
- 比重(密度)
- 1.6193 · 1.6193 (rough estimate)
- 屈折率
- 1.4264 · 1.4264 (estimate)
- 貯蔵温度
- 2 · 2-8°C(protect from light)
- 溶解性
- DMSO(微量)、メタノール(微量)、水(微量)
- 外見
- 結晶性粉末
- 酸解離定数(Pka)
- 1.6 · 1.60±0.20(Predicted)
- 色
- 白い
- 水溶解度
- 108 mg/mL · 108 mg/mL の水に溶けます。
- Merck
- 14 · 14,6917
- BRN
- 1743294 · 1743294
- InChI
- InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
- InChIKey
- SOWBFZRMHSNYGE-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(N)=O
- CAS データベース
- 471 · 471-47-6(CAS DataBase Reference)
- EPAの化学物質情報
- Oxamic acid (471-47-6)
化学的性質
化学的特性Oxamic acid is a white, water-soluble solid. It is the monoamide ofoxalic acid. It can react with metal carbonates to form oxamate. Oxamic acid inhibits lactate dehydrogenase A.
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazards Summary
See Oxamic acid.
A skin and strong eye irritant; [Alfa Aesar MSDS] See Oxamide. See Acetic acid.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29241990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
解説C2H3NO3(89.05).H2N-CO-COOH.オキサミン酸ともいう.シュウ酸水素アンモニウムを加熱すると得られる.無色の粉末状結晶.融点210 ℃(分解).水に難溶,エタノール,エーテルに不溶.緩効性の窒素肥料として用いられる.[CAS 471-47-6]森北出版「化学辞典(第2版)
説明Oxamic acids also known to as oxalic acid monoamides have emerged as potent precursors for the generation of the carbamoyl radical. Oxamic acids can easily undergo decarboxylation through a single electron oxidation resulting in the generation of the reactive carbamoyl radical, which can then engage in diverse radical reactions or undergo a second single electron oxidation as originally unveiled by Minisci. Oxamic acids are thus versatile intermediates for the synthesis of nitrogen-containing organic molecules[1]. The oxidative decarboxylation of oxamic acids can be mediated through thermal, photochemical, electrochemical or photoelectrochemical means, generating carbamoyl radicals, which may further add to unsaturated systems to provide a broad range of important amides. Oxidative decarboxylation of oxamic acids also offers a straightforward entry for the preparation of urethanes, ureas, and thioureas.
使用Oxamic acid is an ozone oxidation product and is used in the synthesis of hydroxybenzimidazoles preparation as potential anti tumor agents targeting human lactate dehydrogenase A.This compound is suitable for lactate dehydrogenase (LDH) related research.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: Oxamic acid is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an oxamate.
関連反応
関連ノート
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