4-メチルチアゾール

4-Methylthiazole

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基本情報

CAS: 693-95-8
標準SMILES: Cc1cscn1
InChIKey: QMHIMXFNBOYPND-UHFFFAOYSA-N
分子式: C4H5NS
平均分子量: 99.16 g/mol
単同位体質量: 99.01427016

概要

4-methylthiazole is a 1,3-thiazole substituted by a methyl group at position 4. It has a role as a Maillard reaction product.

名称と識別子

優先名称: 4-Methylthiazole
IUPAC: 4-methyl-1,3-thiazole
現地名: 4-メチルチアゾール
英語名: 4-Methylthiazole
分子式: C4H5NS
分子量: 99.15

名称と別名

4-METHYLTHIAZOLE693-95-84-Methyl-1,3-thiazoleThiazole, 4-methyl-FEMA No. 3716DTXSID5027300CHEBI:35626NSC-42976X8S174990RDTXCID307300RefChem:99952211-764-1

名称をさらに表示

4-メチルチアゾール4-メチルチアゾル4メチルチアゾ-ルメチルチアゾール, 4-4-メチル-1,3-チアゾールMethylthiazoleFEMA 37164-Methyl ThiozoleBRN01052284-methyl-thiazol4-MethylthizaoleFEMA NUMBER 3716METHYLTHIAZOLE, 4-

4-methyl thiazole4-Methyl-ThiazoleMFCD00005340CHEMBL1566946HSDB 5747EINECS 211-764-1NSC 42976BRN 0105228

データベース識別子

CAS: 693-95-8
PubChem CID: 12748
DTXSID: DTXSID5027300
ChEMBL: CHEMBL1566946
ChEBI: CHEBI:35626
UNII: X8S174990R
EC Number: 211-764-1
Nikkaji: J539H

物性

構造計算による物性補完中

XLogP: 1
極性表面積: 41.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 6
形式電荷: 0
複雑度: 46.8

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Thiazoles

SpringerMaterials PropertiesCoriolis coupling

LogP · 2 件

0.97

OdorGREEN, NUTTY ODOR

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density · 2 件

1.112 @ 25 MM HG

1.088-1.092

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 · 4 件

Warning

H226 (13.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1505 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Thiazole, 4-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Thiazole, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] Causes zonal hepatitis and other liver changes in 3-day intermittent intraperitoneal study of rats; [RTECS] An irritant; [Alfa Aesar MSDS] See Benzothiazole.

Hazard Classes and CategoriesFlam. Liq. 3 (13.8%)

毒性情報

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

Natural Pollution SourcesREPORTED AS NATURALLY OCCURRING IN SOME FOODS. /FROM TABLE/

安全データ

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Uses · 3 件

Used as a research chemical and as a chemical intermediate for 4-Cyanothiazole; Reportedly found naturally in certain foods; [HSDB] Used as a flavoring agent; [JECFA]

RESEARCH CHEMICAL

CHEM INT FOR 4-CYANOTHIAZOLE

U.S. Exports · 2 件

(1979) No Data

(1981) No Data

U.S. Imports · 2 件

(1979) No Data

(1981) No Data

U.S. Production · 2 件

(1979) No Data

(1981) No Data

Methods of ManufacturingPROBABLY BY REACTION OF THIOFORMAMIDE WITH 1-CHLOROPROPANONE

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

応用分野 · 5 件

用途有機合成原料。

説明4-Methylthiazole has a nutty, green odor.

天然物の起源Reported found in cooked asparagus, roasted barley, cooked beef, cocoa, cooked pork, roasted coffee, roasted peanuts, boiled egg, malt, wort and cooked shrimp.

使用4-Methylthiazole was used in the synthesis of catalytic dendrophanes, as functional mimics of the thiamine-diphosphate-dependent enzyme pyruvate oxidase. It was used in small scale preparation of 3-butyl-4-methylthiazolium bromide.

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 693-95-8
標準SMILES: Cc1cscn1
InChIKey: QMHIMXFNBOYPND-UHFFFAOYSA-N
分子式: C4H5NS
平均分子量: 99.16 g/mol
単同位体質量: 99.01427016

概要

4-methylthiazole is a 1,3-thiazole substituted by a methyl group at position 4. It has a role as a Maillard reaction product.