CAS 5451-40-1 2,6-Dichloropurine (HCID 5324412)

名称と識別子

優先名称: 2,6-Dichloropurine
IUPAC: 2,6-dichloro-7H-purine
現地名: 2,6-ジクロロプリン
英語名: 2,6-Dichloropurine
分子式: C5H2Cl2N4
分子量: 189

名称と別名

2,6-Dichloropurine5451-40-1DTXSID60202922RefChem:445475DTXCID90125413226-681-62,6-dichloro-9H-purine2,6-dichloro-7H-purine2,6-Dichloro-1H-purineMFCD000777259H-purine, 2,6-dichloro-1H-Purine, 2,6-dichloro-

名称をさらに表示

2,6-ジクロロプリン2,6-ジクロロ-1H-プリン2,6-ジクロロ-9H-プリン2,6-ジクロロプリン塩化物2,6‐ジクロロプリンCefepime IntermediateNSC 18395Dichloropurine6-Dichloropurine2,6-Dichloropurine>2,6-Dichloropurine.97%

2,6 dichloropurine2,6-bis(chloranyl)-7H-purinePurine, 2,6-dichloro-AI3-51950NSC-18395GS-3174KS-1014D2470

データベース識別子

CAS: 5451-40-1
PubChem CID: 5324412
DTXSID: DTXSID60202922
ChEMBL: CHEMBL1256006
UNII: W6WK3TS9AP
EC Number: 226-681-6
Nikkaji: J81.036C

物性

構造計算による物性

XLogP: 1.7
極性表面積: 54.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 155

物理化学的性質

融点: 185 · 185-195 °C (dec.) (lit.)
沸点: 310.62 °C · 310.62°C (rough estimate)
比重(密度): 1.7265 · 1.7265 (rough estimate)
屈折率: 1.63 · 1.6300 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 溶ける
外見: 結晶性粉末
酸解離定数(Pka): 5.22 · 5.22±0.20(Predicted)
色: 白から黄色
水溶解度: 溶ける
BRN: 9354 · 9354
InChI: InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
InChIKey: RMFWVOLULURGJI-UHFFFAOYSA-N
SMILES: N1C2C(=NC(Cl)=NC=2Cl)NC=1
CAS データベース: 5451 · 5451-40-1(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 0.7% (1 of 146) of reports.

Danger

H301 (71.2%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (26.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (24%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (26.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, 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 146 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 146 reports by companies.；There are 8 notifications provided by 145 of 146 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information1H-Purine, 2,6-dichloro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (71.2%)；Skin Irrit. 2 (26.7%)；Skin Sens. 1 (24%)；Eye Irrit. 2A (26.7%)

法規制情報

Regulatory Information1H-Purine, 2,6-dichloro-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
ridadr: UN2811
hs_code: 29349990
risk_code: 36/37/38-22
hazard_code: Xn,Xi
safety_code: 22-24/25-37/39-26-36
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明2,6-Dichloropurine is an important pharmaceutical intermediate. It is widely used in the preparation of purine nucleosides and purine nucleotides[1].

使用2,6-Dichloropurine is used in the synthesis of 2,6-diamino-substituted purine derivatives as potential cardiomyogenesis inducing agents.

調製方法 · 1 件

純化方法It can be recrystallised from 150 parts of boiling H2O and dried at 100o to constant weight. It is soluble in EtOAc. The HgCl2 salt separates from EtOH solution. UV: max 275nm ( 8.9K) at pH 1; and 280nm ( 8.5K) at pH 11 [Elion & Hitchings J Am Chem Soc 78 3508 1956, Schaeffer & Thomas J Am Chem Soc 80 3738 1958, Beaman & Robins J Appl Chem (London) 12 432 1962, Montgomery J Am Chem Soc 78 1928 1956]. [Beilstein 26 III/IV 1747.]