Pteridin-2,4-diolmonohydrat

Lumazine

HCID 10250CAS 487-21-8

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Grundinformationen

Standard-SMILES: O=c1[nH]c(=O)c2nccnc2[nH]1
InChIKey: UYEUUXMDVNYCAM-UHFFFAOYSA-N
Summenformel: C6H4N4O2
Durchschnittliche Molmasse: 164,12 g/mol
Monoisotopische Masse: 164,03342538

Namen und Bezeichner

Bevorzugter Name: Lumazine
IUPAC: 1H-pteridine-2,4-dione
Lokaler Name: Pteridin-2,4-diolmonohydrat
Englischer Name: Lumazine
Summenformel: C6H4N4O2
Molmasse: 164.12

Namen und Synonyme

Lumazine487-21-82,4-Pteridinediol2,4-DIHYDROXYPTERIDINE2,4(1H,3H)-Pteridinedionepteridine-2,4-diolLumazin1H-pteridine-2,4-dionePteridine-2,4-dione2,4(3H,8H)-Pteridinedione260MF9U4WCNSC-41801

Weitere Namen anzeigen

NSC 41801Lumazine>Lumazine,98%LUMAZINE 99+%Pteridine-2,4-

NSC-225113DTXSID0060068CHEBI:16489RefChem:800120DTXCID9040639CHEBI:73186207-652-7pteridine-2,4(1H,3H)-dione

Datenbank-Bezeichner

CAS: 487-21-8
PubChem CID: 10250
DTXSID: DTXSID0060068
ChEMBL: CHEMBL1234104
ChEBI: CHEBI:16489
UNII: 260MF9U4WC
EC Number: 207-652-7
Nikkaji: J6.019D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1
Polarare Oberfläche (TPSA): 84 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 230

Experimentelle und physikochemische Eigenschaften

Collision Cross Section · 3 Einträge

132.4 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；125.3 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；143.8 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

128.55 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

134.6 Å² [M+H]+；126.6 Å² [M-H]-；145 Å² [M+Na]+

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · 300 °C
Siedepunkt: 291.56 °C · 291.56°C (rough estimate)
Dichte: 1.5129 · 1.5129 (rough estimate)
Brechungsindex: 1.69 · 1.6900 (estimate)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: DMSO (Slightly)
pka: 1 · pK1:<1.3;pK2:7.92 (25°C)
Aggregatzustand: crystalline
Farbe: yellow
Wasserlöslichkeit: 0.125 g/100 · 0.125 g/100 mL (25 ºC)
Merck: 14 · 14,5596
BRN: 157503 · 157503
InChI: 1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
InChIKey: UYEUUXMDVNYCAM-UHFFFAOYSA-N
SMILES: Oc1nc(O)c2nccnc2n1
CAS Datenbank: 487 · 487-21-8(CAS DataBase Reference)
NIST chemische Informationen: Lumazine(487-21-8)
EPA chemische Informationen: Lumazine (487-21-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 37 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.