rac-(2R*)-5,5,5-トリフルオロ-2-アミノ-4-メチルペンタン酸

5,5,5-Trifluoroleucine

HCID 259832CAS 2792-72-5

基本情報

標準SMILES: CC(CC(N)C(=O)O)C(F)(F)F
InChIKey: XFGVJLGVINCWDP-UHFFFAOYSA-N
分子式: C6H10F3NO2
平均分子量: 185.14 g/mol
単同位体質量: 185.06636322

概要

5,5,5-trifluoroleucine is a leucine derivative in which one of its methyl groups is replaced by trifluoromethyl. It is an organofluorine compound, a leucine derivative and a non-proteinogenic alpha-amino acid. It is functionally related to a leucine.

名称と識別子

優先名称: 5,5,5-Trifluoroleucine
IUPAC: 2-amino-5,5,5-trifluoro-4-methylpentanoic acid
現地名: rac-(2R*)-5,5,5-トリフルオロ-2-アミノ-4-メチルペンタン酸
英語名: 5,5,5-Trifluoro-DL-leucine
分子式: C6H10F3NO2
分子量: 185.14

名称と別名

2792-72-55,5,5-TrifluoroleucineTrifluoroleucine5',5',5'-TrifluoroleucineDL-5',5',5'-TrifluoroleucineCHEBI:78014DTXSID3013467435',5',5'-Trifluoro-DL-leucineRefChem:100736DTXCID408597565,5,5-Trifluoro-DL-leucine2-amino-5,5,5-trifluoro-4-methylpentanoic acid

名称をさらに表示

5,5,5-トリフルオロ-DL-ロイシンrac-(2R*)-5,5,5-トリフルオロ-2-アミノ-4-メチルペンタン酸5,5,5-トリフルオロ-DL-ロイシン, 94%5,5,5-TRIFLUORO-DL-LEUCINE USP/EP/BP5,5,5-TRIFLUORO-DL-LEUCINE, 97% MIN.2-amino-5,5,5-trifluoro-4-methyl-valeric acid(+/-)2-AMINO-4-(TRIFLUOROMETHYL)PENTANOIC ACID2-azanyl-5,5,5-trifluoro-4-methyl-pentanoic acid

372-22-5Leucine, 5,5,5-trifluoro-MFCD00039528Norvaline, 5,5,5-trifluoro-4-methyl-, DL-DL-Leucine, 5,5,5-trifluoro-Leucine, 5,5,5-trifluoro-, DL-SCHEMBL188081NSC90440

データベース識別子

CAS: 2792-72-5、372-22-5
PubChem CID: 259832
DTXSID: DTXSID301346743
ChEBI: CHEBI:78014
EC Number: 634-772-0、670-536-3
Nikkaji: J1.531.847C

物性

構造計算による物性

XLogP: -0.9
極性表面積: 63.3 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 169

物理化学的性質

融点: 273 °C · 273 °C
沸点: 217.4 · 217.4±40.0 °C(Predicted)
比重(密度): 1.294 · 1.294±0.06 g/cm3(Predicted)
酸解離定数(Pka): 2.27 · 2.27±0.21(Predicted)
外見: powder
色: White
主な用途: ペプチド合成
InChI: 1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)
InChIKey: XFGVJLGVINCWDP-UHFFFAOYSA-N
SMILES: CC(CC(N)C(O)=O)C(F)(F)F
CAS データベース: 2792 · 2792-72-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 6 件

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 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)

Acute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 2922498590
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用5,5,5-Trifluoro-DL-leucine (CAS# 2792-72-5) can be used to inhibit tumor cell invasion, as well as for bacterial infections. It can also be used to stabilize variants of bacterial glucose-binding proteins to use as biosensors to monitor blood glucose levels.

サプライヤー14 社

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

武汉凯威斯科技有限公司86-027-67849912 · [email protected]

Clearsynth Labs Limited+91-22-26355700 · [email protected]

湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]

補足説明

定義ChEBI: A leucine derivative in which one of its methyl groups is replaced by trifluoromethyl.