CAS 133762-83-1 6-Chloropurine (HCID 5359277)

概要

6-Chloro-1H-purine is a member of purines.

名称と識別子

優先名称: 6-Chloropurine
IUPAC: 6-chloro-7H-purine
現地名: 6-クロロプリン
英語名: 6-Chloropurine
分子式: C5H3ClN4
分子量: 154.56

名称と別名

6-CHLOROPURINE87-42-36-Chloro-9H-purineSK 6048NSC-744OH8700156WDTXSID00861673RefChem:541955DTXCID50207764201-745-66-chloro-7H-purine6-Chloro-1H-purine

名称をさらに表示

6-クロロプリン6-クロロ-9H-プリン6-クロロ-1H-プリン6-クロロ-7H-プリン6‐クロロ‐9H‐プリン6‐クロロプリンクロロプリン, 6-ClP6-chloro-5H-purine6-chloro-purinx47X 47HSD26

1H-Purine, 6-chloro-Purine, 6-chloro-6-Chlorpurine6-CP6-Chloropurin-9-yl6-chloropurinMFCD00075825111055-92-6

データベース識別子

CAS: 133762-83-1、87-42-3
PubChem CID: 5359277
DTXSID: DTXSID00861673
ChEMBL: CHEMBL140037
ChEBI: CHEBI:177625
UNII: OH8700156W
EC Number: 201-745-6
Nikkaji: J3.900D

物性

構造計算による物性

XLogP: 1.2
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: 10
形式電荷: 0
複雑度: 131

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Purines

Physical DescriptionSolid; [Merck Index] White powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 300 °C · >300 °C (dec.) (lit.)
沸点: 254.17 °C · 254.17°C (rough estimate)
比重(密度): 1.4649 · 1.4649 (rough estimate)
屈折率: 1.843 · 1.8430 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 5 g/L · 5g/L
外見: 結晶性
酸解離定数(Pka): 7.47 · 7.47±0.20(Predicted)
色: イエローオレンジ
由来生物: mouse
水溶解度: 5 g/L · 5g/L
Merck: 14 · 14,2161
BRN: 5774 · 5774
InChI: 1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKey: ZKBQDFAWXLTYKS-UHFFFAOYSA-N
SMILES: Clc1ncnc2[nH]cnc12
CAS データベース: 87 · 87-42-3(CAS DataBase Reference)
NISTの化学物質情報: 6 · 6-Chloropurine(87-42-3)

化学的性質 · 1 件

化学的特性It is a pale yellow crystal with relatively stable chemical properties that do not cause decomposition at room temperature. Its structure includes nitrogen heterocycles, which give rise to remarkable alkalinity and the formation of volatile acid salts. It is soluble in dimethyl sulfoxide, but has only slight solubility in water.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 79 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information1H-Purine, 6-chloro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryHarmful by ingestion; Targets the liver; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

F: 10-23
wgk: 3
rtecs: UO7520000
毒性: LD50 oral in mouse: 720mg/kg
hs_code: 29335990
risk_code: 22-36/37/38-20/21/22
化審法: (5)-1130
hazard_code: Xn,Xi
safety_code: 26-36-36/37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Substances that inhibit or prevent the proliferation of NEOPLASMS.

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.

用途と製造

UsesMetabolized to form 6-mercaptopurine. [ChemIDplus] Has been used as an antineoplastic; [REPROTOX]

応用分野 · 3 件

用途生化学研究。

使用6-Chloropurine is used in the preparation of 9-alkylpurines through alkylation with various substituted alkyl halides in dimethyl sulfoxide. It is also used to prepare 6-succinoaminopurine.

一般的な説明The acid-catalyzed reaction of 6-chloropurine with 3,4-di-O-acetyl-D-xylal has been investigated.

調製方法 · 2 件

製造方法6-chloropurine is synthesized by reacting hypoxanthine with phosphoryl chloride in the presence of an unreactive base such as dimethyl aniline. It may likewise be formed by heating hypoxanthine under pressure with phosphoryl chloride as well as with a reagent prepared by adding water, preferably about by volume, to dry phosphoryl chloride.US2832781A

純化方法6-Chloropurine crystallises from water. The UV in water at pH 1 has 264nm (log 3.94). [Beilstein 26 III/IV 1742.]

上流・下流製品情報

下流製品

N6,N6-ジメチルアデニンアデニン 6-エトキシ-1H-プリン 9H-プリン-6-カルボニトリル 6-benzylaminopurine 6-(エチルスルファニル)-1H-プリン 6-メルカプトプリン水和物 6-ベンジルオキシプリン 6-ブトキシ-1H-プリン 6-クロロプリンリボシド 6-ヨード-1H-プリン 6-(ベンジルアミノ)-9-(テトラヒドロ-2H-ピラン-2-イル)-9H-プリン

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

補足説明

定義ChEBI: 6-Chloro-1H-purine is a member of purines. It is metabolized to form 6-mercaptopurine and has been used as an antineoplastic.

化合物ノート

読み込み中…

6-クロロプリン

基本情報

概要