(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid

HCID 334207CAS 5123-55-7

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Grundinformationen

Standard-SMILES: O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: VAYRSTHMTWUHGE-AWEZNQCLSA-N
Summenformel: C17H13NO4
Durchschnittliche Molmasse: 295,29 g/mol
Monoisotopische Masse: 295,0844579

Namen und Bezeichner

Bevorzugter Name: (2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
IUPAC: (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
Englischer Name: N-Phthaloyl-L-phenylalanine
Summenformel: C17H13NO4
Molmasse: 295.29

Namen und Synonyme

(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acidRefChem:398083N-Phthaloyl-(S)-phenylalanine610-635-0N-Phthaloyl-L-phenylalanine5123-55-7N-Pht-Phe-OHPhthaloyl-L-phenylalanineMFCD00069738(S)-N-PhthaloylphenylalanineN-Phthalyl-L-phenylalanine(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

Weitere Namen anzeigen

Pht-PhePHT-PHE-OHPht-L-Phe-OHPHTHALYL-L-PHENYLALANINEN-Phthaloyl-PhenylalanineN-PHTALOYL-L-PHENYLALANINE

NCGC00013262NSC 338600NCGC00096381-01AS-469202H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-a-(phenylmethyl)-,(aS)-F109122-Isoindolineacetic acid,3-dioxo-, (S)-(-)-N-Phthaloyl-Phe-OH

Datenbank-Bezeichner

CAS: 5123-55-7
PubChem CID: 334207
DTXSID: DTXSID70319030
ChEMBL: CHEMBL1331094
EC Number: 610-635-0
Nikkaji: J784.214G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 74,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 22
Formalladung: 0
Komplexität: 445

Physikochemische Eigenschaften

Schmelzpunkt: 181 · 181-185 °C
Siedepunkt: 498 · 498.0±38.0 °C(Predicted)
Dichte: 1.358 g/cm3 · 1.358 g/cm3
Brechungsindex: -216.5 ° · -216.5 ° (C=2, EtOH)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in methanol. (almost transparency)
pka: 3.5 · 3.50±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White

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 (50%): 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 2 reports by companies from 2 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.