5-ブロモピリミジン-2-カルボニトリル臭化物

5-Bromopyrimidine-2-carbonitrile

HCID 686546CAS 38275-57-9

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ncc(Br)cn1
InChIKey: VPQICCOHFSGBMA-UHFFFAOYSA-N
分子式: C5H2BrN3
平均分子量: 183.99 g/mol
単同位体質量: 182.94320916

名称と識別子

優先名称: 5-Bromopyrimidine-2-carbonitrile
IUPAC: 5-bromopyrimidine-2-carbonitrile
現地名: 5-ブロモピリミジン-2-カルボニトリル臭化物
英語名: 5-Bromopyrimidine-2-carbonitrile
分子式: C5H2BrN3
分子量: 183.99

名称と別名

5-bromopyrimidine-2-carbonitrile38275-57-95-bromo-2-pyrimidinecarbonitrileDTXSID80350712RefChem:534103DTXCID30301779691-026-75-Bromo-2-cyanopyrimidine5-bromo-pyrimidine-2-carbonitileMFCD029404465-bromo-2-cyano-pyrimidineAAR-RCN-98de6bc7-1

名称をさらに表示

5-ブロモピリミジン-2-カルボニトリル臭化物5-ブロモ-2-シアノピリミジン5-ブロモピリミジン-2-カルボニトリルFavipiravir Impurity 452-Cyano-5-bromopyrimidine5-bromo-pyrimidine-2-carb...5-Bromo-2-cyanopyrimidine, 99%5-Bromo-pyrimidine-2-carbonitiL2-PYRIMIDINECARBONITRILE, 5-BROMO-

SCHEMBL236034CHEMBL1889668VPQICCOHFSGBMA-UHFFFAOYSA-N5-Bromo-pyrimidine-2-carbonitrileBDBM496379SBB065685AKOS006346482AC-2981

データベース識別子

CAS: 38275-57-9
PubChem CID: 686546
DTXSID: DTXSID80350712
ChEMBL: CHEMBL1889668
EC Number: 691-026-7

物性

構造計算による物性

XLogP: 0.9
極性表面積: 49.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 130

物理化学的性質

沸点: 317.7 · 317.7±34.0 °C(Predicted)
比重(密度): 1.86 · 1.86±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
酸解離定数(Pka): -4.65 · -4.65±0.22(Predicted)
外見: 個体
色: 白から黄色
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C5H2BrN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
InChIKey: VPQICCOHFSGBMA-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(Br)C=N1
CAS データベース: 38275 · 38275-57-9(CAS DataBase Reference)

化学的性質

化学的特性Light yellow crystalline/powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 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

Hazard Classes and CategoriesAcute Tox. 4 (75%)

安全データ

wgk: WGK 3
tsca: No
ridadr: 3077
hs_code: 29339900
risk_code: 20/21/22-37/38-41-50
hazard_code: Xi,Xn,N
hazard_note: Irritant
safety_code: 26-36/37-39-61
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用5-Bromo-2-cyanopyrimidine is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.

調製方法 · 1 件

製造方法5-Bromopyrimidine-2-carbonitrile is a pharmaceutical intermediate that can be obtained by reacting 5-bromo-2-chloropyrimidine with potassium nitride. It can also be obtained as follow: 5-Bromo-2-chloropyrimidine (7.51 g, 38.83 mmol), dissolved in DMSO (20 mL), is added to a mixture of NaCN (1.9 g, 38.83 mmol) and l,4-diazabicyclo[2,2,2]octane (0.87 g, 7.77 mmol) in DMSO (10 mL) and water (20 mL). The mixture is stirred overnight, and then water (100 mL) is added. The mixture is extracted with ether (3x100 mL). The combined organic layer is dried (Na2SO4), filtered, and concentrated in vacuo to afford 5-Bromopyrimidine-2-carbonitrile as a solid.