5-Brom-DL-tryptophan

5-Bromo-DL-tryptophan

HCID 96735CAS 6548-09-0

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Grundinformationen

Standard-SMILES: NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIKey: KZDNJQUJBMDHJW-UHFFFAOYSA-N
Summenformel: C11H11BrN2O2
Durchschnittliche Molmasse: 283,12 g/mol
Monoisotopische Masse: 282,00038969

Überblick

5-bromotryptophan is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is a bromoamino acid, a tryptophan derivative, a bromoindole and a non-proteinogenic alpha-amino acid. It is a tautomer of a 5-bromotryptophan zwitterion.

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-DL-tryptophan
IUPAC: 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
Lokaler Name: 5-Brom-DL-tryptophan
Englischer Name: 5-Bromo-DL-tryptophan
Summenformel: C11H11BrN2O2
Molmasse: 283.12

Namen und Synonyme

5-Bromo-DL-tryptophan6548-09-02-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid5-BromotryptophanCHEBI:133686DTXSID908639042-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate5-BrTrpRefChem:534143DTXCID30812476229-464-4MFCD00005648

Weitere Namen anzeigen

H-5-BROMO-DL-TRP-OHTIMTEC-BB SBB003013DL-5-BROMOTRYPTOPHANTryptophan, 5-bromo-5-BROMO-DL-TRYPTOPHAN 99%5-Bromo-DL-tryptophan,99%

5-bromo-tryptophanH-Trp(5-Br)-OH2-amino-3-(5-bromoindol-3-yl)propanoic acidEINECS 229-464-4H-DL-Trp(5-Br)-OHSCHEMBL3077765-Bromo-DL-tryptophan, 99%CHEMBL513050

Datenbank-Bezeichner

CAS: 6548-09-0
PubChem CID: 96735
DTXSID: DTXSID90863904
ChEMBL: CHEMBL513050
ChEBI: CHEBI:133686
EC Number: 229-464-4
Nikkaji: J268.727E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 79,1 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 275

Physikochemische Eigenschaften

Schmelzpunkt: 264 °C · 264 °C (dec.) (lit.)
Siedepunkt: 495.8 · 495.8±45.0 °C(Predicted)
Dichte: 1.704 · 1.704
Brechungsindex: 1.541 · 1.5410 (estimate)
storage temp.: 2 · 2-8°C
pka: 2.21 · 2.21±0.10(Predicted)
Aggregatzustand: Fine Crystalline Powder
Farbe: Off-white to light beige
InChI: 1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
InChIKey: KZDNJQUJBMDHJW-UHFFFAOYSA-N
SMILES: NC(Cc1c[nH]c2ccc(Br)cc12)C(O)=O
CAS Datenbank: 6548 · 6548-09-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339980
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

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Ergänzende Hinweise

DefinitionChEBI: A non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group.