6-クロロメチルウラシル

6-(Chloromethyl)-2,4(1H,3H)-pyrimidinedione

HCID 73273CAS 18592-13-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=c1cc(CCl)[nH]c(=O)[nH]1
InChIKey: VCFXBAPEXBTNEA-UHFFFAOYSA-N
分子式: C5H5ClN2O2
平均分子量: 160.56 g/mol
単同位体質量: 160.00395508

名称と識別子

優先名称: 6-(Chloromethyl)-2,4(1H,3H)-pyrimidinedione
IUPAC: 6-(chloromethyl)-1H-pyrimidine-2,4-dione
現地名: 6-クロロメチルウラシル
英語名: 6-(Chloromethyl)uracil
分子式: C5H5ClN2O2
分子量: 160.56

名称と別名

18592-13-72,4(1H,3H)-Pyrimidinedione, 6-(chloromethyl)-4-(Chloromethyl)uracil4-chloromethyluracilDTXSID4066387RefChem:5396136-(Chloromethyl)-2,4(1H,3H)-pyrimidinedioneDTXCID9035880242-431-96-(Chloromethyl)uracil6-(chloromethyl)pyrimidine-2,4(1h,3h)-dione6-Chloromethyluracil

名称をさらに表示

6-クロロメチルウラシル6-(クロロメチル)ウラシル6-(クロロメチル)ピリミジン-2,4(1H,3H)-ジオンTipiracil-0026-(CHLOROMETHYLTIMTEC-BB SBB003961Tipiracil Impurity 145-CHLORO-6-METHYLURACIL6-methyl-5-chlorouracil6-Chloromethyluracil >6-(Chloromethyl)uracil,98%

6-(chloromethyl)-1H-pyrimidine-2,4-dioneMFCD000100956-(chloromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione6-(chloromethyl)-1,3-dihydropyrimidine-2,4-dione6-chloromethylpyrimidine-2,4-dioneEINECS 242-431-9Tipiracil Impurity 86-chloromethyl-uracil

データベース識別子

CAS: 18592-13-7
PubChem CID: 73273
DTXSID: DTXSID4066387
EC Number: 242-431-9
Nikkaji: J208.250K

物性

構造計算による物性

XLogP: -0.7
極性表面積: 58.2 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 212

物理化学的性質

融点: 257 °C · 257 °C (dec.)(lit.)
比重(密度): 1.393 · 1.393±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: almost transparency in N,N-DMF
外見: powder to crystal
酸解離定数(Pka): 7.91 · 7.91±0.10(Predicted)
色: White to Light yellow
InChI: InChI=1S/C5H5ClN2O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10)
InChIKey: VCFXBAPEXBTNEA-UHFFFAOYSA-N
SMILES: C1(=O)NC(CCl)=CC(=O)N1
CAS データベース: 18592 · 18592-13-7(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2,4(1H,3H)-Pyrimidinedione, 6-(chloromethyl)- (18592-13-7)

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: 2,4(1H,3H)-Pyrimidinedione, 6-(chloromethyl)-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29335990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
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

用途と製造

General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 6-(chloromethyl)-: INACTIVE

応用分野

使用6-(Chloromethyl)uracil is an alkali-resistant protein adsorbent, suitable for medical procedures. it is also used in the synthesis of chlorophenyl hydroxypiperidine analogs having anti-amylatic activity.