5,5,5-Trifluoroleucine

HCID 259832CAS 2792-72-5

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Grundinformationen

Standard-SMILES: CC(CC(N)C(=O)O)C(F)(F)F
InChIKey: XFGVJLGVINCWDP-UHFFFAOYSA-N
Summenformel: C6H10F3NO2
Durchschnittliche Molmasse: 185,14 g/mol
Monoisotopische Masse: 185,06636322

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: 5,5,5-Trifluoroleucine
IUPAC: 2-amino-5,5,5-trifluoro-4-methylpentanoic acid
Englischer Name: 5,5,5-Trifluoro-DL-leucine
Summenformel: C6H10F3NO2
Molmasse: 185.14

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,9
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 169

Physikochemische Eigenschaften

Schmelzpunkt: 273 °C · 273 °C
Siedepunkt: 217.4 · 217.4±40.0 °C(Predicted)
Dichte: 1.294 · 1.294±0.06 g/cm3(Predicted)
pka: 2.27 · 2.27±0.21(Predicted)
Aggregatzustand: powder
Farbe: White
Major Application: peptide synthesis
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 Datenbank: 2792 · 2792-72-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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]

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Acute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2922498590
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5,5,5-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.