3-(m-Hydroxyphenyl)-DL-alanin

3-Tyrosine, DL-

HCID 13052CAS 775-06-4

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Grundinformationen

Standard-SMILES: NC(Cc1cccc(O)c1)C(=O)O
InChIKey: JZKXXXDKRQWDET-UHFFFAOYSA-N
Summenformel: C9H11NO3
Durchschnittliche Molmasse: 181,19 g/mol
Monoisotopische Masse: 181,07389321

Namen und Bezeichner

Bevorzugter Name: 3-Tyrosine, DL-
IUPAC: 2-amino-3-(3-hydroxyphenyl)propanoic acid
Lokaler Name: 3-(m-Hydroxyphenyl)-DL-alanin
Englischer Name: 3-(3-Hydroxyphenyl)-DL-alanine
Summenformel: C9H11NO3
Molmasse: 181.19

Namen und Synonyme

DL-m-Tyrosine775-06-4m-Tyrosine, DL-D,L-Metatyrosine3-tyrosine dl-3-(m-Hydroxyphenyl)-DL-alanineNSC 89304EINECS 212-270-945KGG1D4BIBRN 2416853NSC-893043-TYROSINE, DL-

Weitere Namen anzeigen

M-TYROSINE2-amino-3-(3-hydroxyphenyl)propanoic acidD, L-M-TYRDL-3-OH-Phe-m-TyrosineDL-3-TYROSINEDL-Phe(3-OH)-OH

DTXSID6010198104-14-00-02259 (Beilstein Handbook Reference)NSC89304RefChem:505498DL-3-HYDROXYPHENYLALANINEDTXCID10819403212-270-93-(3-Hydroxyphenyl)-DL-alanine

Datenbank-Bezeichner

CAS: 775-06-4
PubChem CID: 13052
DTXSID: DTXSID601019810
ChEMBL: CHEMBL322125
ChEBI: CHEBI:195592
UNII: 45KGG1D4BI
EC Number: 212-270-9
Nikkaji: J2.370.462E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -2,4
Polarare Oberfläche (TPSA): 83,6 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 184

Physikochemische Eigenschaften

Schmelzpunkt: 280 · 280-285 °C (dec.) (lit.)
Siedepunkt: 314.29 °C · 314.29°C (rough estimate)
Dichte: 1.2375 · 1.2375 (rough estimate)
Brechungsindex: 1.527 · 1.5270 (estimate)
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
Löslichkeit: 1 M · Soluble in 1M HCl.
pka: 2.2 · 2.20±0.10(Predicted)
Aggregatzustand: crystalline
Farbe: white to off-white
Merck: 14 · 14,9839
BRN: 2416853 · 2416853
Major Application: detection
InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKey: JZKXXXDKRQWDET-QMMMGPOBSA-N
SMILES: C(O)(=O)[C@H](CC1=CC=CC(O)=C1)N
CAS Datenbank: 775 · 775-06-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 56 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (98.2%)

Sicherheitsdaten

wgk: 3
hs_code: 29225090
RTECS-Nr.: YP2278000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-(3-Hydroxyphenyl)-DL-alanine is used as a food and feed additive. It is also used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.