CAS 99368-66-8 2-Hydroxy-5-nitro-3-(trifluoromethyl)pyridine (HCID 2775095)

部分構造検索類似構造を探す

基本情報

CAS: 99368-66-8
標準SMILES: O=c1[nH]cc([N+](=O)[O-])cc1C(F)(F)F
InChIKey: BHUILUYFGJBXHQ-UHFFFAOYSA-N
分子式: C6H3F3N2O3
平均分子量: 208.09 g/mol
単同位体質量: 208.00957662

概要

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名称と識別子

優先名称: 2-Hydroxy-5-nitro-3-(trifluoromethyl)pyridine
IUPAC: 5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one
現地名: 5-ニトロ-3-(トリフルオロメチル)-2(1H)-ピリジノン
英語名: 2-HYDROXY-5-NITRO-3-(TRIFLUOROMETHYL)PYRIDINE
分子式: C6H3F3N2O3
分子量: 208.09

名称と別名

2-HYDROXY-5-NITRO-3-(TRIFLUOROMETHYL)PYRIDINEDTXSID10379375RefChem:1063387DTXCID1033040199368-66-85-nitro-3-(trifluoromethyl)pyridin-2-ol5-Nitro-3-(trifluoromethyl)pyridin-2(1H)-one2(1H)-Pyridinone, 5-nitro-3-(trifluoromethyl)-MFCD002769835-nitro-3-(trifluoromethyl)-1H-pyridin-2-one5-nitro-3-(trifluoromethyl)-2(1H)-Pyridinone2-Hydroxy-5-nitro-3-trifluoromethylpyridine

名称をさらに表示

5-ニトロ-3-(トリフルオロメチル)-2(1H)-ピリジノン2-ヒドロキシ-5-ニトロ-3-(トリフルオロメチル)ピリジンApatamide impurity 392-Hydroxy-5-nitro-3-(trifL5-NITRO-3-(TRIFLUOROMETHYL-2-PYRIDONE)5-Nitro-3-(trifluoromethyl)pyridin-2-one5-Nitro-3-trifluoroMethyl-1H-pyridin-2-one5-nitro-3-trifluoromethyl-2-hydroxypyridine2-Hydroxy-3-trifluoromethyl-5-nitropyridine5-aMino-3-(trifluoroMethyl)pyridin-2(1H)-one

U6Z9KRP9UBSCHEMBL909616SCHEMBL1278657SCHEMBL14959667SCHEMBL31053163CS-M3575RB1055SBB055699

物性

構造計算による物性

XLogP: 0.6
極性表面積: 74.9 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 350

物理化学的性質

融点: 158 °C · 158°C
沸点: 255.2 · 255.2±40.0 °C(Predicted)
比重(密度): 1.61 · 1.61±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 5.71 · 5.71±0.10(Predicted)
外見: solid
色: Yellow
InChI: InChI=1S/C6H3F3N2O3/c7-6(8,9)4-1-3(11(13)14)2-10-5(4)12/h1-2H,(H,10,12)
InChIKey: BHUILUYFGJBXHQ-UHFFFAOYSA-N
SMILES: C1(=O)NC=C([N+]([O-])=O)C=C1C(F)(F)F
LogP: 0.41 at · 0.41 at 25℃
CAS データベース: 99368 · 99368-66-8(CAS DataBase Reference)

安全と法規制

安全データ

hs_code: 2933399990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39

化学と産業

応用分野

使用2-Hydroxy-5-nitro-3-(trifluoromethyl)pyridine is a class of aromatic heterocyclic compounds that can be used as intermediates for Apalutamide, which is an androgen receptor inhibitor used in the treatment of prostate cancer.