チオリンゴ酸
(+-)-Mercaptosuccinic acid
基本情報
- CAS
70-49-5- 標準SMILES
O=C(O)CC(S)C(=O)O- InChIKey
NJRXVEJTAYWCQJ-UHFFFAOYSA-N- 分子式
- C4H6O4S
- 平均分子量
- 150.16 g/mol
- 単同位体質量
- 149.99867967
概要
Thiomalic acid is a C4-dicarboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of a thiomalate(1-).
名称と識別子
- 優先名称
- (+-)-Mercaptosuccinic acid
- IUPAC
- 2-sulfanylbutanedioic acid
- 現地名
- チオリンゴ酸
- 英語名
- Mercaptosuccinic acid
- 分子式
- C4H6O4S
- 分子量
- 150.15
名称と別名
Mercaptosuccinic acidThiomalic acid70-49-52-Mercaptosuccinic acid2-Thiomalic acidMonomercaptosuccinic acidMercaptosuccinateNSC-730294239W5L4HCHEBI:38705DTXSID20861615(+-)-mercaptosuccinic acid
名称をさらに表示
チオリンゴ酸DL-2-メルカプトこはく酸DL-チオりんご酸2-メルカプトブタン二酸2-メルカプトこはく酸メルカプトスクシナートDL-メルカプトこはく酸メルカプトこはく酸rac-(R*)-2-メルカプトこはく酸rac-(R*)-2-メルカプトブタン二酸チオりんご酸(メルカプトこはく酸)メルカプトこはく酸, 98%mercapto-Butanedioicacidusafm-2USAF M-2hiomalicaciusafek-p-6297USAF ek-p-62972-thiomalicacid
RefChem:483750DTXCID50810515200-736-4211-423-72-sulfanylbutanedioic acidButanedioic acid, mercapto-DL-Mercaptosuccinic acidMalic acid, 2-thio-
データベース識別子
- CAS
70-49-5- PubChem CID
- 6268
- DTXSID
DTXSID20861615- ChEMBL
CHEMBL4303414- ChEBI
CHEBI:38705- UNII
- 94239W5L4H
- EC Number
- 200-736-4
- Nikkaji
- J4.877A
物性
構造計算による物性
- XLogP
- -0.4
- 極性表面積
- 75.6 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
- 3
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 133
実験および物理化学的性質
Chemical ClassesOther Classes -> Sulfur Compounds
Physical DescriptionWhite solid with a sulfudic odor; [Merck Index] Light brown solid; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 155 · 155-157 °C(lit.)
- 沸点
- 241.69 °C · 241.69°C (rough estimate)
- 比重(密度)
- 1.352 · 1.352 (estimate)
- 屈折率
- 1.55 · 1.5500 (estimate)
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 500 g/リットル · 500g/リットル
- 外見
- 結晶性粉末
- 酸解離定数(Pka)
- 4.68 · pKa 4.68±0.04(H2O t = 20.0±0.05 I = 0.15) (Uncertain)
- 色
- 白～ほぼ白
- 水溶解度
- 150 g/L · 150g/L(20℃)
- Merck
- 14 · 14,9343
- BRN
- 1099858 · 1099858
- InChI
- 1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)
- InChIKey
- NJRXVEJTAYWCQJ-UHFFFAOYSA-N
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
This chemical does not meet GHS hazard criteria for 4.5% (6 of 132) of reports.
Warning
H302 (92.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 132 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Butanedioic acid, mercapto-
Mercaptosuccinic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 200 mg/kg; [RTECS] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (92.4%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- WM8225000
- ridadr
- 1759
- hs_code
- 29309070
- risk_code
- 22-36/37/38-34-20/21/22
- 化審法
- (2)-1451
- hazard_code
- Xn,C
- safety_code
- 26-36-36/37/39-45-27
- hazard_class
- 8
化学と産業
用途と製造
General Manufacturing InformationButanedioic acid, 2-mercapto-: ACTIVE
応用分野
用途医薬及び有機合成原料。
使用Mercaptosuccinic acid is used in the preparation of mercaptosuccinic acid diethyl ester by reaction with ethanol. It is also used as a brightening agent in metal plating. Further, it serves as an intermediate for the synthesis of corrosion inhibitors, soil fumigants, active pharmaceutical ingredients and electroplating agents.
一般的な説明Mercaptosuccinic acid(MSA) is a chiral multifunctional intermediate material used as a stabilizing and capping agent in the synthesis of biologically active sulfurs.
調製方法
純化方法Dissolve the acid in water and extract it several times with diethyl ether to remove imprities. The aqueous solution gave the acid on freeze-drying. [Beilstein 3 IV 472.]
上流・下流製品情報
上流原料
関連反応
32 件
化合物ノート
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