6-アザウラシル

1,2,4-Triazine-3,5(2H,4H)-dione

HCID 68037

基本情報

CAS: 461-89-2
標準SMILES: O=c1cn[nH]c(=O)[nH]1
InChIKey: SSPYSWLZOPCOLO-UHFFFAOYSA-N
分子式: C3H3N3O2
平均分子量: 113.08 g/mol
単同位体質量: 113.02252634

概要

6-azauracil is a 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions. It has a role as an antimetabolite. It is a member of 1,2,4-triazines and a nucleobase analogue.

名称と識別子

優先名称: 1,2,4-Triazine-3,5(2H,4H)-dione
IUPAC: 2H-1,2,4-triazine-3,5-dione
現地名: 6-アザウラシル
英語名: 6-Azauracil
分子式: C3H3N3O2
分子量: 113.07

名称と別名

6-Azauracil461-89-21,2,4-Triazine-3,5(2H,4H)-dioneAzauracil4(6)-Azauracilas-Triazine-3,5-diolas-Triazine-3,5(2H,4H)-dioneNSC-3425I14TWN70LRDTXSID2060042CHEBI:53745RefChem:104235

名称をさらに表示

6-アザウラシルアザウラシル1,2,4-トリアジン-3,5(2H,4H)-ジオン1,2,4-トリアジン-3,5-ジオン6‐アザウラシルアザウラシル, 6-AZU6-AUhHBPNAZCAZAMPnsc3425ipo3834

DTXCID4040474207-318-02H-1,2,4-triazine-3,5-dione1,2,4-Triazine-3,5-diol18802-37-41,2,4-Triazine-3,5-dioneUSAF CB-30IPO 3834

データベース識別子

CAS: 461-89-2
PubChem CID: 68037
DTXSID: DTXSID2060042
ChEMBL: CHEMBL2260276
ChEBI: CHEBI:53745

物性

構造計算による物性

XLogP: -0.6
極性表面積: 70.6 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 162

実験および物理化学的性質

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP-1.37

物理化学的性質

融点: 274 · 274-275 °C(lit.)
沸点: 211.75 °C · 211.75°C (rough estimate)
比重(密度): 1.5988 · 1.5988 (rough estimate)
屈折率: 1.4264 · 1.4264 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 1 M · 1 M NH4OH: 50mg/mL, clear to slightly hazy, colorless to light yellow-green
酸解離定数(Pka): 7.78 · 7.78±0.20(Predicted)
外見: 微結晶性粉末
色: 白色～淡黄色
水溶解度: 1 M · 水、エタノール、DMSO、1M NH4OH (50 mg/ml) に部分的に溶解。
BRN: 116472 · 116472
InChI: InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
InChIKey: SSPYSWLZOPCOLO-UHFFFAOYSA-N
SMILES: N1=CC(=O)NC(=O)N1

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Warning

H315 (89.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (89.6%)

安全データ

F: 10-23
wgk: 3
tsca: TSCA listed
rtecs: XY7700000
hs_code: 29336980
risk_code: 36/37/38-63-25
化審法: (9)-1
hazard_code: Xi,T
safety_code: 26-36-45-38-36/37/39
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological ClassificationDrugs that are chemically similar to naturally occurring metabolites, but differ enough to interfere with normal metabolic pathways. (From AMA Drug Evaluations Annual, 1994, p2033)

用途と製造

General Manufacturing Information1,2,4-Triazine-3,5(2H,4H)-dione: ACTIVE

応用分野 · 1 件

使用6-Azauracil (6-AU) is used as a growth inhibitor of various microorganisms via depletion of intracellular GTP and UTP nucleotide pools. 6-Azauracil has been widely used in investigations on modulation of transcription, especially in yeast models.

上流・下流製品情報

上流原料

化合物ノート

読み込み中…

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基本情報

CAS: 461-89-2
標準SMILES: O=c1cn[nH]c(=O)[nH]1
InChIKey: SSPYSWLZOPCOLO-UHFFFAOYSA-N
分子式: C3H3N3O2
平均分子量: 113.08 g/mol
単同位体質量: 113.02252634

概要

6-azauracil is a 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions. It has a role as an antimetabolite. It is a member of 1,2,4-triazines and a nucleobase analogue.