基本情報
- CAS
120-91-2- 標準SMILES
CSCCC(O)C(=O)O- InChIKey
ONFOSYPQQXJWGS-UHFFFAOYSA-N- 分子式
- C5H10O3S
- 平均分子量
- 150.2 g/mol
- 単同位体質量
- 150.03506518
概要
2-hydroxy-4-(methylthio)-butanoic acid is a light brown liquid. (USCG, 1999)
名称と識別子
- 優先名称
- alpha-Hydroxy-gamma-methylmercaptobutyric acid
- IUPAC
- 2-hydroxy-4-methylsulfanylbutanoic acid
- 現地名
- 2-ヒドロキシ-4-(メチルチオ)酪酸 (6872%水溶液)
- 英語名
- 2-Hydroxy-4-(methylthio)butyric acid
- 分子式
- C5H10O3S
- 分子量
- 150.2
名称と別名
名称をさらに表示
データベース識別子
- CAS
120-91-2、583-91-5- PubChem CID
- 11427
- DTXSID
DTXSID50862236- ChEMBL
CHEMBL2104213- ChEBI
CHEBI:137228- UNII
- Z94465H1Y7
- EC Number
- 209-523-0
- Nikkaji
- J21.888J
物性
構造計算による物性
- XLogP
- 0.2
- 極性表面積
- 82.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 94.2
実験および物理化学的性質
Physical Description
2-hydroxy-4-(methylthio)-butanoic acid is a light brown liquid. (USCG, 1999)
Light brown liquid; [CAMEO] Light brown to brown liquid with an odor of sulfur; [MSDSonline]
Solid
物理化学的性質
- 沸点
- 74 °C · 74°C
- 比重(密度)
- 1.277 · 1.277±0.06 g/cm3 | Condition: Temp: 20 °C Press: 760 Torr
- 屈折率
- 1.5151 · 1.5151 (estimate)
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- 0 · Soluble in DMSO:0.0(Max Conc. mg/mL);0.0(Max Conc. mM)
- 酸解離定数(Pka)
- 3.67 · 3.67±0.10(Predicted)
- 外見
- Liquid (Density: 1.22 g/cm3)
- 色
- Light yellow to brown
- Merck
- 14 · 14,5976
- InChI
- InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
- InChIKey
- ONFOSYPQQXJWGS-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(O)CCSC
- CAS データベース
- 583 · 583-91-5(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Hydroxy-4-(methylthio) butanoic acid (583-91-5)
安全と法規制
GHS分類
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Danger
危険有害性情報
Regulatory Information
Regulation (EC) No 1831/2003 (amended)
2-Hydroxy-4-(methylthio)butanoic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Reactivity Profile
An organosulfide, alcohol, and organic acid. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt.
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Acute toxicity (Oral) - Category 5
安全と保護具
安全データ
- tsca
- TSCA listed
- rtecs
- ET4731500
- 毒性
- LD50 oral in rat: 3478mg/kg
- hs_code
- 2930.90.4600
- risk_code
- 23/24/25
- safety_code
- 26-36/37/39-45
- 毒劇物取締法
- 劇物
- 有毒物質データの
- 583-91-5(Hazardous Substances Data)
化学と産業
薬理情報
Mechanism of Action
METHIONINE PRECURSORS & METHIONINE ANALOGS WERE TESTED FOR THEIR ABILITY TO REPLACE OR TO ANTAGONIZE L-METHIONINE IN THE GROWTH OF PHYSARUM POLYCEPHALUM. 2-HYDROXY-4-(METHYLTHIO)BUTANOIC ACID SUPPORTED GROWTH, WHEN SUBSTITUTED FOR L-METHIONINE.
Metabolism/Metabolites
CHICK LIVER HOMOGENATES CATALYZED THE OXIDATION OF 2-HYDROXY-4-(METHYLTHIO)BUTANOIC ACID TO KETOMETHIONINE & BOTH CHICK LIVER SUPERNATANTS & RAT LIVER SUPERNATANTS CONVERTED KETOMETHIONINE TO THE HYDROXY DERIVATIVE OR TO METHIONINE.
IN RAT TISSUE, BOTH FLAVINE COENZYME & GLUTAMINE ARE REQUIRED FOR THE CONVERSION OF 2-HYDROXY-4-METHYLTHIOBUTYRIC ACID INTO METHIONINE. PER GRAM OF TISSUE, THE KIDNEY POSSESSES GREATER CONVERSION ACTIVITY THAN THE LIVER, BRAIN, SMALL INTESTINE, & MUSCLE, ALTHOUGH ON A TOTAL ORGAN BASIS THE LIVER IS THE MOST IMPORTANT. MOST OF THE CONVERSION ACTIVITY IS LOCATED IN THE SUPERNATANT FRACTION OF THE LIVER.
用途と製造
Uses
Methionine hydroxy analog is used as a livestock dietary supplement; [Merck Index]
Farming (Pesticides) [Category: Industry]
CALCIUM SALT IN POULTRY FEED
応用分野
使用Methionine hydroxy analogue
一般的な説明Light brown liquid.
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