N-[4-シアノ-3-(トリフルオロメチル)フェニル]-2-メチルオキシラン-2-カルボキサミド

N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide

HCID 10149314

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 90357-51-0
標準SMILES: CC1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CO1
InChIKey: UQUQTWDUTIAAAY-UHFFFAOYSA-N
分子式: C12H9F3N2O2
平均分子量: 270.21 g/mol
単同位体質量: 270.06161219

名称と識別子

優先名称: N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
IUPAC: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
現地名: N-[4-シアノ-3-(トリフルオロメチル)フェニル]-2-メチルオキシラン-2-カルボキサミド
英語名: N-[4-Cyano-3-(trifluoromethyl)phenyl]methacrylamide epoxide
分子式: C12H9F3N2O2
分子量: 270.21

名称と別名

N-(4-cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamideN-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamideN-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamideDTXSID60436169N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyl-2-oxiranecarboxamideRefChem:828823DTXCID20386994618-536-490357-51-0N-[4-Cyano-3-(trifluoromethyl)phenyl]methacrylamide epoxideMFCD08460201Oxiranecarboxamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-

名称をさらに表示

N-[4-シアノ-3-(トリフルオロメチル)フェニル]-2-メチルオキシラン-2-カルボキサミドN-[4-Cyano-3-(trifluBicalutamide Impurity 16Bicalutamide Oxirane ImpurityBicalutamide intermediate (epoxy)N-[4-Cyano-3-(trifluoroMethyl)phenyl]MethacrylaMid1,2-EPOXY-2-METHYL-N-[4-CYANO-3-(TRIFLUOROMETHYL)]N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyloxiraneBicalutamide Impurity 3 (Bicalutamide Epoxide Impurity)N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Methyl-2-Oxirane

Bicalutamide Impurity 19SCHEMBL2024814-Cyano-N-(2,3-epoxy-2-methylpropionyl)-3-trifluoromethylanilineN-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-oxirane-2-carboxamideAKOS015900542SY033473CS-0153887Bicalutamide Epoxide Impurity

データベース識別子

CAS: 90357-51-0
PubChem CID: 10149314
DTXSID: DTXSID60436169
UNII: WL3C3KRW39
EC Number: 618-536-4
Nikkaji: J2.054.393K

物性

構造計算による物性

XLogP: 1.6
極性表面積: 65.4 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: 2
重原子数: 19
形式電荷: 0
複雑度: 428

実験および物理化学的性質

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

物理化学的性質

融点: 151 · 151-152 °C
沸点: 436.4 · 436.4±45.0 °C(Predicted)
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 12.08 · 12.08±0.70(Predicted)
色: ホワイトからオフホワイト
InChI: InChI=1S/C12H9F3N2O2/c1-11(6-19-11)10(18)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4H,6H2,1H3,(H,17,18)
InChIKey: UQUQTWDUTIAAAY-UHFFFAOYSA-N
SMILES: O1CC1(C)C(NC1=CC=C(C#N)C(C(F)(F)F)=C1)=O
CAS データベース: 90357 · 90357-51-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26143

Hazard Classes and CategoriesAcute Tox. 4 (40%)

安全データ

hs_code: 29269090
safety_code: 24/25

化学と産業

応用分野 · 1 件

使用N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide, is an intermediate in synthesis of more complex pharmaceutical compounds. It is used in the synthesis of potential impurities of Bicalutamide (B382000), which is an oral nonsteroidal, anti-androgen drug used for prostate cancer.