6-Methyl-5-nitrouracil (HCID 85523)

名称と識別子

優先名称: 6-Methyl-5-nitrouracil
IUPAC: 6-methyl-5-nitro-1H-pyrimidine-2,4-dione
現地名: 5-ニトロ-6-メチルウラシル
英語名: 5-Nitro-6-methyluracil
分子式: C5H5N3O4
分子量: 171.11

名称と別名

6-Methyl-5-nitrouracil2,4(1H,3H)-Pyrimidinedione, 6-methyl-5-nitro-EINECS 240-688-1DTXSID80168091NSC 40201RefChem:543939DTXCID6090582240-688-15-Nitro-6-methyluracil16632-21-66-methyl-5-nitropyrimidine-2,4(1H,3H)-dione2,4-Dihydroxy-6-methyl-5-nitropyrimidine

名称をさらに表示

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6-Methyl-5-Nit-5-nitropyrimidine2,4-Dihydroxy-6-methyL6-Methyl-5-nitrouracil >5-Nitro-6-methyluracil ,98%2,4-Dihydroxy-6-methyl-5-Nitro

6-Metyl-5-nitrouracil88890-66-86-methyl-5-nitro-1H-pyrimidine-2,4-dione6-methyl-5-nitropyrimidine-2,4-diolMFCD00051201Uracil, 6-methyl-5-nitro-4-Methyl-5-nitrouracilNSC-40201

データベース識別子

CAS: 16632-21-6
PubChem CID: 85523
DTXSID: DTXSID80168091
ChEMBL: CHEMBL3275229
UNII: 4JYR9ZTY2D
EC Number: 240-688-1
Nikkaji: J236.346A

物性

構造計算による物性

XLogP: -0.6
極性表面積: 104 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: 300

物理化学的性質

融点: 290 · 290-291°C dec.
比重(密度): 1.58 · 1.58±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMF、DMSO、熱メタノール、熱水
酸解離定数(Pka): 6.24 · 6.24±0.10(Predicted)
外見: 個体
色: 薄黄色の結晶
水溶解度: DMF、DMSO、熱メタノール、熱水に可溶。
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 · 16632-21-6(CAS DataBase Reference)

化学的性質

化学的特性Light Yellow Crystalline Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (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 exposure; Respiratory 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.

危険有害性情報

Regulatory Information2,4(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 CategoriesAcute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (97.6%)；STOT SE 3 (97.6%)

法規制情報

Regulatory Information2,4(1H,3H)-Pyrimidinedione, 6-methyl-5-nitro-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
hs_code: 29335990
risk_code: 22-37/38-41-40
hazard_code: Xn
safety_code: 26-39-36-22

化学と産業

応用分野

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