N-Acetyltryptophan (HCID 2002)

Namen und Bezeichner

Bevorzugter Name: N-Acetyltryptophan
IUPAC: 2-acetamido-3-(1H-indol-3-yl)propanoic acid
Lokaler Name: Nα-Acetyl-DL-tryptophan
Englischer Name: N-Acetyl-DL-tryptophan
Summenformel: C13H14N2O3
Molmasse: 246.26

Namen und Synonyme

N-Acetyl-DL-tryptophan87-32-1N-Acetyltryptophanacetyltryptophan2-acetamido-3-(1H-indol-3-yl)propanoic acidDL-AcetyltryptophanDL-N-AcetyltryptophanTryptophan, N-acetyl-N-Acetyl-DL-tryptophaneNSC49124n-acetyltryptophaneNSC 49124

Weitere Namen anzeigen

AC-DL-TRP-OHAC-DL-TrpAURORA 2470N-Ac-DL-Trp-OHN-ACETYL-DL-TRPAKOS BBS-00007672N-Ac-DL-Tryptophan

4460NBV53FAC-TryEINECS 201-739-3NSC-49124ACETYLTRYPTOPHAN, DL-Acetyl tryptophand,l-alpha-Acetylamino-3-indolepropionic acidCHEBI:70976

Datenbank-Bezeichner

CAS: 1218-34-4、87-32-1
PubChem CID: 2002
DTXSID: DTXSID40861672
ChEMBL: CHEMBL1905494、CHEMBL54170
ChEBI: CHEBI:70976
UNII: 4460NBV53F
EC Number: 201-739-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 82,2 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 18
Formalladung: 0
Komplexität: 332

Experimentelle und physikochemische Eigenschaften

Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]

Collision Cross Section · 3 Einträge

157.36 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；151.44 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；155.4 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；146.86 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

153.8 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；158.3 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；158.5 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

153.4 Å² [M+H]+；158.6 Å² [M-H]-；158.1 Å² [M+Na]+

Physikochemische Eigenschaften

Schmelzpunkt: 204 · 204-206 °C (dec.) (lit.)
Siedepunkt: 389.26 °C · 389.26°C (rough estimate)
Dichte: 1.1855 · 1.1855 (rough estimate)
Dampfdruck: 0.00005 mPa · <0.00005 mPa ( 20 °C)
Brechungsindex: 1.645 · 1.6450 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: Slightly soluble in water, very soluble in ethanol (96 per cent). It dissolves in dilute solutions of alkali hydroxides.
pka: 3.65 · 3.65±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White to light yellow
PH: 3.25 · 3.25 (20°C, 0.5g/L in H2O)
Biologische Quelle: synthetic
Wasserlöslichkeit: INSOLUBLE IN COLD WATER
BRN: 89478 · 89478
Stabilität: Stable. Incompatible with strong oxidizing agents.
Major Application: liquid formulationparenteralspharma/biopharma processes
InChI: 1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
LogP: -0.408 · -0.408 (est)
CAS Datenbank: 87 · 87-32-1(CAS DataBase Reference)
NIST chemische Informationen: Acetyl-dl-tryptophan(87-32-1)
EPA chemische Informationen: Tryptophan, N-acetyl- (87-32-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 97.6% (41 of 42) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 41 of 42 companies (only 2.4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 41 of 42 reports by companies.；There is 1 notification provided by 1 of 42 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 19-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24518

Tryptophan, N-acetyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Tryptophan.

Hazard Classes and CategoriesNot Classified

Regulatorische Informationen

Regulatory Information · 2 Einträge

Status: Active Update: 19-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24518

Tryptophan, N-acetyl-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29339990
hazard_note: Keep Cold
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationCompounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).

Verwendung und Herstellung

General Manufacturing InformationTryptophan, N-acetyl-: ACTIVE

Anwendungen

VerwendenN-Acetyl-DL-tryptophan is produced via chemical synthesis using the standard amino acid, tryptophan. It can be used in downstream applications of biopharmaceutical production as a transfer agent or stabilizer.