CAS 36082-50-5 5-Bromo-2,4-dichloropyrimidine (HCID 289973)

名称と識別子

優先名称: 5-Bromo-2,4-dichloropyrimidine
IUPAC: 5-bromo-2,4-dichloropyrimidine
現地名: 5-ブロモ-2,4-ジクロロピリミジン
英語名: 5-Bromo-2,4-dichloropyrimidine
分子式: C4HBrCl2N2
分子量: 227.87

名称と別名

5-Bromo-2,4-dichloropyrimidine36082-50-55-Bromo-2,4-dichloro-pyrimidineSIKXIUWKPGWBBF-UHFFFAOYSA-DTXSID40302656RefChem:102099DTXCID40253790629-358-1InChI=1/C4HBrCl2N2/c5-2-1-8-4(7)9-3(2)6/h1HSIKXIUWKPGWBBF-UHFFFAOYSA-N2,4-dichloro-5-bromopyrimidineMFCD00127818

名称をさらに表示

5-ブロモ-2,4-ジクロロピリミジン5-ブロモ-2,4-ジクロロピリミジン臭化物塩化物5‐ブロモ‐2,4‐ジクロロピリミジン2,4-ジクロロ-5-ブロモピリミジンNSC 1525175-Bromo-2,4-dichLBUTTPARK 48\06-22TIMTEC-BB SBB003301Xylose Impurity 3-d12,4-Dichloro-5-Bromouracil5-Bromo-2,4-dichloropyrdmidine

PYRIMIDINE, 5-BROMO-2,4-DICHLORO-Palbociclib impurity 992,6-dichloro-5-bromopyrimidine2,4-Dichloro-5-bormopyrimidineNSC-152517NSC152517MPA6TPX8YCSCHEMBL217854

データベース識別子

CAS: 36082-50-5
PubChem CID: 289973
DTXSID: DTXSID40302656
UNII: MPA6TPX8YC
EC Number: 629-358-1
Nikkaji: J2.324.682A

物性

構造計算による物性

XLogP: 2.8
極性表面積: 25.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 103

物理化学的性質

融点: 29 · 29-30 °C (lit.)
沸点: 128 °C/15 · 128 °C/15 mmHg (lit.)
比重(密度): 1.781 g/mL · 1.781 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.603(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（微量）、エーテル（微量）、酢酸エチル（微量）、トルエン（微量）
外見: 液体または低融点固体
酸解離定数(Pka): -4.26 · -4.26±0.29(Predicted)
比重: 1.781 · 1.781
色: 無色透明～薄黄色
BRN: 124441 · 124441
InChI: InChI=1S/C4HBrCl2N2/c5-2-1-8-4(7)9-3(2)6/h1H
InChIKey: SIKXIUWKPGWBBF-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(Br)C(Cl)=N1
CAS データベース: 36082 · 36082-50-5(CAS DataBase Reference)

化学的性質

化学的特性Colourless Oil

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301+H311+H331 (74.1%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P262, P264, P270, P271, P272, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 12 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: 19-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25504

Hazard Classes and CategoriesAcute Tox. 3 (93.1%)

安全データ

wgk: 3
ridadr: UN 3263 8/PG 2
hs_code: 29335990
risk_code: 23/24/25-34-43
hazard_code: T,C
hazard_note: Toxic/Corrosive
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Dam. 1Skin Corr. 1BSkin Sens. 1
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

応用分野

使用5-Bromo-2,4-dichloropyrimidine may be employed as starting reagent for the synthesis of positive allosteric modulators for GABAB receptors (drug-like class of compounds) and pyridinepyrimidine analogs.

一般的な説明5-Bromo-2,4-dichloropyrimidine is a halogenoprimidine. It has been reported as an intermediate during the synthesis of 2,4-di-t-butoxy-5-bromopyrimidine and 2,4-di-t-butoxy-5-pyrimidineboronic acid.