5-ブロモ-2,4-ジ-TERT-ブトキシピリミジン

5-Bromo-2,4-bis(1,1-dimethylethoxy)pyrimidine

HCID 818851CAS 19752-61-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)Oc1ncc(Br)c(OC(C)(C)C)n1
InChIKey: MAWUVEDTRZARNC-UHFFFAOYSA-N
分子式: C12H19BrN2O2
平均分子量: 303.2 g/mol
単同位体質量: 302.06298995

名称と識別子

優先名称: 5-Bromo-2,4-bis(1,1-dimethylethoxy)pyrimidine
IUPAC: 5-bromo-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine
現地名: 5-ブロモ-2,4-ジ-TERT-ブトキシピリミジン
英語名: 2,4-Di-(tert-butoxy)-5-bromopyrimidine
分子式: C12H19BrN2O2
分子量: 303.2

名称と別名

19752-61-55-bromo-2,4-bis(1,1-dimethylethoxy)pyrimidine5-Bromo-2,4-bis[1,1-dimethylethoxy]pyrimidineRefChem:10727025-bromo-2,4-di-tert-butoxypyrimidine5-Bromo-2,4-di(tert-butoxy)pyrimidine5-bromo-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine5-Bromo-2,4-di-(tert-butoxy)pyrimidine2,4-DI-(TERT-BUTOXY)-5-BROMOPYRIMIDINEMFCD01927527C12H19BrN2O2Pyrimidine, 5-bromo-2,4-bis(1,1-dimethylethoxy)-

名称をさらに表示

5-ブロモ-2,4-ジ-TERT-ブトキシピリミジンIFLAB-BB F1371-01512,4-DI-T-BUTOXY-5-BROMO-PYRIMIDINEOxirane, 2-[14-(phenylMethoxy)ethyl]-5-Bromo-2,4-di-(tert-butoxy)pyrimidine 95%Benzaldehyde,4-(4,6-dichloro-1,3,5-triazin-4-yl)-

5-bromo-2,4-bis(tert-butoxy)pyrimidineMLS000066854SCHEMBL896479CHEMBL1472479SCHEMBL30288939DTXSID20355988MAWUVEDTRZARNC-UHFFFAOYSA-NHMS1590L09

データベース識別子

CAS: 19752-61-5
PubChem CID: 818851
DTXSID: DTXSID20355988
ChEMBL: CHEMBL1472479
EC Number: 681-506-4
Nikkaji: J1.134.360K

物性

構造計算による物性

XLogP: 3.5
極性表面積: 44.2 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 248

物理化学的性質

融点: 58 · 58-61°C
沸点: 352 · 352.0±45.0 °C(Predicted)
比重(密度): 1.267 · 1.267±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DCM、酢酸エチル、メタノール
酸解離定数(Pka): 1.73 · 1.73±0.29(Predicted)
外見: 個体
色: 白い
InChI: InChI=1S/C12H19BrN2O2/c1-11(2,3)16-9-8(13)7-14-10(15-9)17-12(4,5)6/h7H,1-6H3
InChIKey: MAWUVEDTRZARNC-UHFFFAOYSA-N
SMILES: C1(OC(C)(C)C)=NC=C(Br)C(OC(C)(C)C)=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

安全データ

hs_code: 2933998090

化学と産業

応用分野

使用5-Bromo-2,4-bis(1,1-dimethylethoxy)pyrimidine is an intermediate in the synthesis of β-Pseudouridine (O839607), an isomer of the nucleoside uridine found in all species and in many classes of RNA except mRNA.