6-Amino-1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

HCID 853899CAS 41862-09-3

基本情報

標準SMILES: CCn1c(N)cc(=O)[nH]c1=O
InChIKey: QHEMDIZENXAVRQ-UHFFFAOYSA-N
分子式: C6H9N3O2
平均分子量: 155.15 g/mol
単同位体質量: 155.06947654

名称と識別子

優先名称: 6-Amino-1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC: 6-amino-1-ethylpyrimidine-2,4-dione
英語名: 6-Amino-1-ethyl-1H-pyrimidine-2,4-dione
分子式: C6H9N3O2
分子量: 155.15

名称と別名

6-amino-1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dioneRefChem:540085667-716-941862-09-36-amino-1-ethylpyrimidine-2,4(1H,3H)-dione6-Amino-1-ethyl-1H-pyrimidine-2,4-dione1-ethyl-6-aminouracil6-amino-1-ethylpyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 6-amino-1-ethyl-MFCD000919256-amino-1-ethyl-1,3-dihydropyrimidine-2,4-dioneOprea1_846044

名称をさらに表示

1 Ethyl 6 aminouracil,1Ethyl6aminouracil6-Amino-1-ethyl-2,4(1H,3H)-pyrimidinedione

SCHEMBL243853orb1298781SCHEMBL1697130CHEMBL4095390DTXSID70357513QHEMDIZENXAVRQ-UHFFFAOYSA-NALBB-021882BBL003826

データベース識別子

CAS: 41862-09-3
PubChem CID: 853899
DTXSID: DTXSID70357513
ChEMBL: CHEMBL4095390
EC Number: 667-716-9

物性

構造計算による物性

XLogP: -0.9
極性表面積: 75.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 234

物理化学的性質

融点: 282 °C · 282 °C (decomp)
比重(密度): 1.261 · 1.261±0.06 g/cm3(Predicted)
酸解離定数(Pka): 9.23 · 9.23±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory.；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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野 · 1 件

使用1-Ethyl-6-aminouracil, is an intermediate in the synthesis of a series of new substituted Xanthines which have high affinity and selectivity for the human adenosine A2B receptors, and thus can be used as clinical candidate for chronic inflammatory airway diseases.