p-Boronophenylalanine

HCID 53503CAS 76410-58-7

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Grundinformationen

Standard-SMILES: NC(Cc1ccc(B(O)O)cc1)C(=O)O
InChIKey: NFIVJOSXJDORSP-UHFFFAOYSA-N
Summenformel: C9H12BNO4
Durchschnittliche Molmasse: 209,01 g/mol
Monoisotopische Masse: 209,08593826

Überblick

p-Boronophenylalanine is under investigation in clinical trial NCT00039572 (Boron Neutron Capture Therapy in Treating Patients With Glioblastoma Multiforme or Melanoma Metastatic to the Brain).

Namen und Bezeichner

Bevorzugter Name: p-Boronophenylalanine
IUPAC: 2-amino-3-(4-boronophenyl)propanoic acid
Englischer Name: 4-BORONO-L-PHENYLALANINE
Summenformel: C9H12BNO4
Molmasse: 209.01

Namen und Synonyme

90580-64-6p-BoronophenylalanineAlanine, 3-(p-boronophenyl)-RefChem:1692884-Borono-DL-phenylalanine2-amino-3-(4-boronophenyl)propanoic acidMFCD01863704Boronophenylalanine, DL-UID84303EL4-Borono-D,L-phenylalanine4-BORONO-PHENYLALANINECHEMBL298071

Weitere Namen anzeigen

4-boronophenylalanineL-p-Boronophenylalanine4-dihydroxyboryl-l-phenylalanine4-L-BPAEOS-61315L-PHE[B(OH)2]H-S-PHE(4-B(OH)2)-OHLisinopril Impurity 264-BORONO-L-PHENYLALANIN4-BORONO-L-PHENYLALANINE

2-amino-3-[4-(dihydroxyboryl)phenyl]propanoic acidPhenylalanine, 4-borono-3-(p-Boronophenyl)alanineUNII-UID84303ELPhenylalani4-Dihydroxyboryl-DL-phenylalanineDL-boronophenylalanineBOROFALAN, DL-

Datenbank-Bezeichner

CAS: 76410-58-7、90580-64-6
PubChem CID: 53503
DTXSID: DTXSID701379223
ChEMBL: CHEMBL298071
UNII: UID84303EL
EC Number: 807-298-9
Nikkaji: J1.127.043C

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 104 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 216

Physikochemische Eigenschaften

Schmelzpunkt: 285 · 285-293℃ (dec.)
Siedepunkt: 449.3 · 449.3±55.0 °C(Predicted)
Dichte: 1.34 · 1.34±0.1 g/cm3 (20 ºC 760 Torr)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Aqueous Acid (Slightly)
pka: 2.2 · 2.20±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White to off-white
BRN: 4458616 · 4458616
InChI: InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey: NFIVJOSXJDORSP-QMMMGPOBSA-N
SMILES: C(O)(=O)[C@H](CC1=CC=C(B(O)O)C=C1)N
CAS Datenbank: 76410 · 76410-58-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.