5-ニトロ-6-メチルウラシル

6-メチル-5-ニトロウラシル · 6-メチル-5-ニトロ-2,4(1H,3H)-ピリミジンジオン · 5-ニトロ-6-メチルウラシル · 5‐ニトロ‐6‐メチルウラシル · 2,4-ジヒドロキシ-6-メチル-5-ニトロピリミジン · 5-ニトロ-6-メチルウラシル, 99% · 6-メチル-5-ニトロ-1,2,3,4-テトラヒドロピリミジン-2,4-ジオン · NSC 40201

https://huagongshe.com/ja/chemical/85523

識別子と物理属性

CAS No.	16632-21-6
分子式	C5H5N3O4
平均分子量	171.11 g/mol
単同位体質量	171.02800565 g/mol
SMILES	Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIKey	LIVYMRJSNFHYEN-UHFFFAOYSA-N
PubChem CID	85523
ChEMBL	CHEMBL3275229
EC No.	240-688-1
DTXSID	DTXSID80168091
現地名	5-ニトロ-6-メチルウラシル

化学・物理的性質

XLogP	-0.6
極性表面積	104
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	300
融点	290-291°C dec.
密度	1.58±0.1 g/cm3(Predicted)
貯蔵条件	Inert atmosphere,Room Temperature
溶解度	DMF、DMSO、熱メタノール、熱水DMF、DMSO、熱メタノール、熱水に可溶。
pKa（酸解離定数）	6.24±0.10(Predicted)
外観・状態	個体
色	薄黄色の結晶
InChI	InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
InChIKey	LIVYMRJSNFHYEN-UHFFFAOYSA-N
SMILES	C1(=O)NC(C)=C([N+]([O-])=O)C(=O)N1
CAS データベース	16632-21-6(CAS DataBase Reference)

化学的特性

Light Yellow Crystalline Solid

安全性と法規制

GHS 分類	DangerH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 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.
規制情報	2,4(1H,3H)-Pyrimidinedione, 6-methyl-5-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Acute Tox. 4 (97.6%)Skin Irrit. 2 (100%)Eye Dam. 1 (97.6%)STOT SE 3 (97.6%)
水環境危害等級（WGK）	3
税関コード	29335990
危険文句（R）	22-37/38-41-40
危険表示	Xn
安全措置（S）	26-39-36-22

用途

使用

5-Nitro-6-methyluracil, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.