3-Nitro-L-tyrosine

Tyrosine, 3-nitro- · 3-Mononitrotyrosine · DL-Tyrosine, 3-nitro- · 2-AMino-3-(4-hydroxy-3-nitrophenyl)propanoic acid · (2S)-2-amino-3-(4-hydroxy-3-nitro-phenyl)propanoic acid

https://huagongshe.com/de/chemical/65124

Identifikatoren & physikalische Daten

CAS No.	3604-79-3
Summenformel	C9H10N2O5
Durchschnittliche Molmasse	226,19 g/mol
Monoisotopische Masse	226,05897142 g/mol
SMILES	N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey	FBTSQILOGYXGMD-LURJTMIESA-N
PubChem CID	65124
ChEMBL	CHEMBL1234745
ChEBI	CHEBI:44454
EC No.	210-688-6
DTXSID	DTXSID80863216

Chemische & physikalische Eigenschaften

XLogP	-2
Polarare Oberfläche (TPSA)	129
H-Brücken-Donoren	3
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	3
Schwere Atome	16
Formalladung	0
Komplexität	278
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
Physical Description	Solid
Collision Cross Section	147.7 Å² [M+Na-2H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
Siedepunkt	431.6±45.0 °C(Predicted)
Dichte	1.531±0.06 g/cm3(Predicted)
Lagerbedingungen	2-8°C
pKa (Säurekonstante)	2.17±0.20(Predicted)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (50%)

GHS-Einstufung

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard Classes and Categories

Acute Tox. 4 (50%)