p-Nitro-D-phenylalanine

HCID 679497CAS 56613-61-7

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Grundinformationen

Standard-SMILES: N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
Summenformel: C9H10N2O4
Durchschnittliche Molmasse: 210,19 g/mol
Monoisotopische Masse: 210,0640568

Namen und Bezeichner

Bevorzugter Name: p-Nitro-D-phenylalanine
IUPAC: (2R)-2-amino-3-(4-nitrophenyl)propanoic acid
Englischer Name: 4-Nitro-D-phenylalanine hydrate
Summenformel: C9H10N2O4
Molmasse: 210.19

Namen und Synonyme

56613-61-7p-Nitro-D-PhenylalanineRefChem:10942014-Nitro-D-phenylalanineH-D-Phe(4-NO2)-OH(2R)-2-amino-3-(4-nitrophenyl)propanoic acid(R)-2-amino-3-(4-nitrophenyl)propanoic acidMFCD00066016D-4-NitropheD-Phenylalanine, 4-nitro-4-nitro-phenylalanined-4-nitrophenylalanine

Weitere Namen anzeigen

Nitro DZ-Arg.HClD-4-NO2-Phe-OHD-(P-NO2)PHE-OHD-Phe(4-NO2)·H2OH-D-PHE(P-NO2)-OH

H-p-Nitro-D-Phe-OHD-Phe(4-NO2)-OHSCHEMBL5033123-(4-Nitrophenyl)-D-alanineSCHEMBL12463780DTXSID60350452GTVVZTAFGPQSPC-MRVPVSSYSA-NH-D-Phe(4-NO2)-OH H2O

Datenbank-Bezeichner

CAS: 56613-61-7
PubChem CID: 679497
DTXSID: DTXSID60350452
EC Number: 677-824-8
Nikkaji: J232.140H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,2
Polarare Oberfläche (TPSA): 109 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 243

Physikochemische Eigenschaften

Schmelzpunkt: 238 · 238-240 °C (decomp)
Siedepunkt: 414.1 · 414.1±35.0 °C(Predicted)
Dichte: 1.408 · 1.408±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
pka: 2.12 · 2.12±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Off-White
BRN: 3205966 · 3205966
Major Application: peptide synthesis
InChI: 1S/C9H10N2O4.H2O/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H2/t8-;/m1./s1
InChIKey: OLZDHJRNUIXKLU-DDWIOCJRSA-N
SMILES: O.N[C@H](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O
CAS Datenbank: 56613 · 56613-61-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.