6-クロロ-2-フルオロプリン

6-Chloro-2-fluoropurine

HCID 5287914CAS 1651-29-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Fc1nc(Cl)c2[nH]cnc2n1
InChIKey: UNRIYCIDCQDGQE-UHFFFAOYSA-N
分子式: C5H2ClFN4
平均分子量: 172.55 g/mol
単同位体質量: 171.99520196

名称と識別子

優先名称: 6-Chloro-2-fluoropurine
IUPAC: 6-chloro-2-fluoro-7H-purine
現地名: 6-クロロ-2-フルオロプリン
英語名: 6-Chloro-2-fluoropurine
分子式: C5H2ClFN4
分子量: 172.55

名称と別名

6-CHLORO-2-FLUOROPURINE1651-29-26-Chloro-2-fluoro-9H-purineDTXSID80415330726CLW3V396-chloranyl-2-fluoranyl-7H-purineNSC-37363UNII-726CLW3V39NSC 37363RefChem:104383DTXCID30366181634-083-5

名称をさらに表示

6-クロロ-2-フルオロプリン6-クロロ-2-フルオロプリン塩化物6-クロロ-2-フルオロ-9H-プリンuoropurine6-CHLORO-2-FLUORO6-CHLORO-2-FLUORPURINE6-Chloro-2-fluoropurine >6-chloro-2-fluoro-7H-purine6-chloro-2-fluoropurine 98%

6-chloro-2-fluoro-7H-purine2-Fluoro-6-chloropurineMFCD021835579H-Purine, 6-chloro-2-fluoro-SCHEMBL356177HY-W002924CFPDB03520

データベース識別子

CAS: 1651-29-2
PubChem CID: 5287914
DTXSID: DTXSID80415330
UNII: 726CLW3V39
EC Number: 634-083-5
Nikkaji: J1.499.256A

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: 4
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 157

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

融点: 162 · 162-163°C
沸点: 221.8 · 221.8±50.0 °C(Predicted)
比重(密度): 1.98 · 1.98±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml
酸解離定数(Pka): 4.88 · 4.88±0.20(Predicted)
外見: powder to crystal
色: White to Light yellow to Green
InChI: InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
InChIKey: UNRIYCIDCQDGQE-UHFFFAOYSA-N
SMILES: N1C2C(=NC(F)=NC=2Cl)NC=1
CAS データベース: 1651 · 1651-29-2(CAS DataBase Reference)

化学的性質

化学的特性Beige solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (98.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 113 reports by companies from 9 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 (98.2%)

安全データ

wgk: 3
hs_code: 29335990
risk_code: 36/37/38-41-37/38-22-37/39-26
hazard_code: Xi,Xn
safety_code: 26-36/37/39-39
Hazard Classifications: Acute Tox. 4 OralEye 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 · 2 件

説明6-Chloro-2-fluoropurine is a heterocyclic building block. It has been used in the synthesis of purine nucleosides that inhibit cyclin-dependent kinases (CDKs) in vitro. 6-Chloro-2-fluoropurine has also been used in the synthesis of purine nucleosides that are active against HIV-1 and hepatitis B virus (HBV) in vitro.

使用6-Chloro-2-fluoropurine is used as a reagent in the synthesis of several organic compounds including that of 2''-Fluoro-3''-Hydroxymethyl-5''-deoxythreosyl phosphonic acid nucleoside analogues which may potentially act as antiviral agents. It is also used in the synthesis of 2'',5'',5''-trifluoro-3''-hydroxy-apiosyl nucleoside phosphonic acid analogues which may possess potent anti-HCMV properties.