5-(トリフルオロメチル)ウラシル

Trifluoromethyluracil

HCID 5899CAS 54-20-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1
InChIKey: LMNPKIOZMGYQIU-UHFFFAOYSA-N
分子式: C5H3F3N2O2
平均分子量: 180.08 g/mol
単同位体質量: 180.014662

概要

a metabolite of trifluorothymidine in the mammalian brain tissue; structure in first source

名称と識別子

優先名称: Trifluoromethyluracil
IUPAC: 5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
現地名: 5-(トリフルオロメチル)ウラシル
英語名: Trifluorothymine
分子式: C5H3F3N2O2
分子量: 180.08

名称と別名

Trifluoromethyluracil5-TFMURefChem:8996125-(Trifluoromethyl)uracil54-20-65-Trifluoromethyluracil5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione5-(trifluoromethyl)-1H-pyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 5-(trifluoromethyl)-MFCD000060245-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dioneURACIL, 5-(TRIFLUOROMETHYL)-

名称をさらに表示

5-(トリフルオロメチル)ウラシル5-トリフルオロメチルウラシル5-(トリフルオロメチル)ピリミジン-2,4(1H,3H)-ジオン5-(トリフルオロメチル)-1,2,3,4-テトラヒドロピリミジン-2,4-ジオン5-トリフルオロメチルピリミジン-2,4(1H,3H)-ジオントリフルオロチミン5‐(トリフルオロメチル)ウラシル4-ヒドロキシ-5-(トリフルオロメチル)ピリミジン-2(1H)-オン5-(trifluoroMethyl)pyriMidine-2,4-diol5-Trifluoromethyl2,4-DIHYDROXY-5-TRIFLUOROMETHYL-1H-PYRIMIDINETRIFLUOROTHYMINE5-TrifluorothymineTrifluorothymine 5-

5-Trifluoromethyl-1H-pyrimidine-2,4-dione5-trifluoromethyl-uracilL 595725-0-1NSC73757NSC-737574U846R5P34ifluoromethyl)pyrimidine-2,4(1H,3H)-dioneEINECS 200-197-5

データベース識別子

CAS: 54-20-6
PubChem CID: 5899
DTXSID: DTXSID40202304
ChEMBL: CHEMBL405942
UNII: 4U846R5P34
EC Number: 200-197-5
Nikkaji: J49.057A

物性

構造計算による物性

XLogP: 0
極性表面積: 58.2 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 268

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 245 · 245-246 °C(lit.)
比重(密度): 1.5484 · 1.5484 (estimate)
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
溶解性: 50 mg/mL、透明 · メタノール：可溶50mg/mL、透明
酸解離定数(Pka): 6.63 · 6.63±0.10(Predicted)
外見: powder to crystal
色: White to Orange to Green
水溶解度: 不溶性
BRN: 612694 · 612694
InChI: InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
InChIKey: LMNPKIOZMGYQIU-UHFFFAOYSA-N
SMILES: C1(=O)NC=C(C(F)(F)F)C(=O)N1
CAS データベース: 54 · 54-20-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,4(1H,3h)-pyrimidinedione, 5-(trifluoromethyl)-(54-20-6)

化学的性質

化学的特性White to faintly yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 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 CategoriesAcute Tox. 3 (91.1%)

安全データ

wgk: 3
rtecs: YR1750000
ridadr: 2811
毒性: LD50 intraperitoneal in mouse: 800mg/kg
hs_code: 29335990
risk_code: 22-36/38-40-36/37/38-25
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 24/25-36-26
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects