Lumazine (HCID 10250)

名称と識別子

優先名称: Lumazine
IUPAC: 1H-pteridine-2,4-dione
現地名: ルマジン
英語名: Lumazine
分子式: C6H4N4O2
分子量: 164.12

名称と別名

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

名称をさらに表示

ルマジンプテリジン-2,4(3H,8H)-ジオン2,4-プテリジンジオールプテリジン-2,4(1H,3H)-ジオン2,4-ジヒドロキシプテリジン2,4(1H,3H)-プテリジンジオンNSC 41801Lumazine>Lumazine,98%LUMAZINE 99+%Pteridine-2,4-

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

データベース識別子

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

物性

構造計算による物性

XLogP: -1
極性表面積: 84 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 230

実験および物理化学的性質

Collision Cross Section · 3 件

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]+

物理化学的性質

融点: 300 °C · 300 °C
沸点: 291.56 °C · 291.56°C (rough estimate)
比重(密度): 1.5129 · 1.5129 (rough estimate)
屈折率: 1.69 · 1.6900 (estimate)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: DMSO (わずかに)
酸解離定数(Pka): 1 · pK1:<1.3;pK2:7.92 (25°C)
外見: 結晶性
色: 黄色
水溶解度: 0.125 g/100mL · 0.125g/100mL(25℃)
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 データベース: 487 · 487-21-8(CAS DataBase Reference)
NISTの化学物質情報: Lumazine(487-21-8)
EPAの化学物質情報: Lumazine (487-21-8)

化学的性質

化学的特性LIGHT YELLOW TO OCHRE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information2,4(1H,3H)-Pteridinedione: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.3%)；Eye Irrit. 2A (100%)

法規制情報

Regulatory Information2,4(1H,3H)-Pteridinedione: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
rtecs: UO3416000
hs_code: 29335995
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information2,4(1H,3H)-Pteridinedione: INACTIVE

応用分野

使用Lumazine is a new MALDI matrix for complex (phospho)lipid mixtures analysis.

調製方法

純化方法Crystallise the dione from water. It has also been purified as for pterin below. [Dallacker & Steiner Justus Liebigs Ann Chem 660 98 1962, Beilstein 26 III/IV 2489.]