2-Fluoroadenine (HCID 12790)

概要

2-fluoroadenine is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has a role as an antineoplastic agent. It is a member of purines and an organofluorine compound.

名称と識別子

優先名称: 2-Fluoroadenine
IUPAC: 2-fluoro-7H-purin-6-amine
現地名: 2-フルオロアデニン
英語名: 2-Fluoroadenine
分子式: C5H4FN5
分子量: 153.12

名称と別名

2-Fluoroadenine700-49-22-fluoro-7H-purin-6-amine2-Fluoro-6-aminopurine2-Fluoro-1H-purin-6-amine2-Fad1H-Purin-6-amine, 2-fluoro-SRI 774ADENINE, 2-FLUORO-Purine, 6-amino-2-fluoro-NSC 27364BRN 0610958

名称をさらに表示

2-フルオロアデニン6-アミノ-2-フルオロプリン2-フルオロ-9H-プリン-6-アミン2-フルオロ-7H-プリン-6-アミン2-フルオロ-1H-プリン-6-アミン2-Fluoro-9H-purin-6-amineuoroadenineTCMDC-1242832-fluoro-adeninBUTTPARK 25\01-012-Fluoroadenine>

2C8H3H4EBGNSC-27364CHEBI:72457DTXSID80220264NSC27364RefChem:472608DTXCID80142755624-159-6

データベース識別子

CAS: 700-49-2
PubChem CID: 12790
DTXSID: DTXSID80220264
ChEMBL: CHEMBL580404
ChEBI: CHEBI:72457
UNII: 2C8H3H4EBG
EC Number: 624-159-6
Nikkaji: J79.913K

物性

構造計算による物性

XLogP: -0.1
極性表面積: 80.5 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 154

物理化学的性質

融点: 350 °C · >350 °C(lit.)
沸点: 239.6 · 239.6±50.0 °C(Predicted)
比重(密度): 2.05 · 2.05±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO (少量、超音波処理、加熱)、メタノール (わずかに、加熱)
外見: 個体
酸解離定数(Pka): 6.84 · 6.84±0.20(Predicted)
色: 白色～淡黄色
InChI: InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
InChIKey: WKMPTBDYDNUJLF-UHFFFAOYSA-N
SMILES: N1C2C(=NC(F)=NC=2N)NC=1
CAS データベース: 700 · 700-49-2(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 · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 7 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
rtecs: AU6264700
hs_code: 29335990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36
hazard_class: IRRITANT, IRRITANT-HARMFUL
Hazard Classifications: Eye Irrit. 2Skin 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2-Fluoroadenine is a purine nucleoside analog which has been investigated for suicide gene therapy for human malignancy. It has been used in the synthesis of heat shock protein 90 (Hsp90) inhibitors that have anticancer activity in vitro. It is also cytotoxic to CEM human leukemia cells with an IC50 value of 0.15 μM.

使用2-Fluoroadenine is a fluorinated heterocyclic 2-ring compound. It is the base moiety for many carbocyclic and acyclic nucleoside analogues, which may be used in antineoplastic studies. 2-Fluoroadenine has been used as an intermediate for antineoplastic drugs such as fludarabine. fludarabine is a chemotherapy drug used in the treatment of chronic lymphocytic leukemia.

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [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]

INTATRADE GmbH+49 3493/605464 · [email protected]

補足説明 · 1 件

定義ChEBI: 2-fluoroadenine is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has a role as an antineoplastic agent. It is an organofluorine compound and a member of purines.