CAS 65996-50-1 1,5-Dihydro-Pyrrolo(3,2-D)Pyrimidine-2,4-Dione (HCID 592097)

基本情報

CAS: 65996-50-1
標準SMILES: O=c1[nH]c(=O)c2[nH]ccc2[nH]1
InChIKey: BSRITDQWGPSXPQ-UHFFFAOYSA-N
分子式: C6H5N3O2
平均分子量: 151.12 g/mol
単同位体質量: 151.0381764

名称と識別子

優先名称: 1,5-Dihydro-Pyrrolo(3,2-D)Pyrimidine-2,4-Dione
IUPAC: 1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
現地名: 1,5-ジヒドロピロロ[3,2-d]ピリミジン-2,4-ジオン
英語名: 1,5-Dihydropyrrolo[3,2-a]pyrimidine-2,4-dion
分子式: C6H5N3O2
分子量: 151.12

名称と別名

1,5-Dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione1,5-Dihydro-Pyrrolo(3,2-D)Pyrimidine-2,4-DioneRefChem:417230108-399-465996-50-11H-Pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dioneMFCD080592751,5-Dihydropyrrolo[3,2-a]pyrimidine-2,4-dione113544-53-91,5-dihydro-2H-pyrrolo[3,2-d]pyrimidine-2,4(3H)-dione1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

名称をさらに表示

1,5-ジヒドロピロロ[3,2-d]ピリミジン-2,4-ジオン1,5-ジヒドロピロロ[3,2-A]ピリミジン-2,4-ジオン1H-ピロロ[3,2-D]ピリミジン-2,4(3H,5H)-ジオン5H-ピロロ[3,2-D]ピリミジン-2,4-ジオール1,5-dihydro-pyrrolo[3,2-a]pyri5H-Pyrrolo[3,2-d]pyriMidine-2,4-diol1-Pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione1,5-DIHYDROPYRROLO[3,2-A]PYRIMIDINE-2,4-DION1,5-DIHYDRO-PYRROLO[3,2-A]PYRIMIDINE-2,4-DIONE1H-pyridinebenzo[2,3-d]pyrimidine-2,4(3H,7H)-dione1H-Pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione (7CI, 9CI, ACI)

SCHEMBL1460186SCHEMBL3259988AKOS015854489CS-W003447DS-1459EN300-974961H-Pyrrolo[32-d]pyrimidine-24(3H5H)-dione2-Hydroxy-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one

データベース識別子

CAS: 65996-50-1
PubChem CID: 592097
DTXSID: DTXSID30343770
EC Number: 108-399-4
Nikkaji: J1.665.797B

物性

構造計算による物性

XLogP: -0.4
極性表面積: 74 Å²
水素結合供与体数: 3
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 216

物理化学的性質

融点: 360 °C · >360 °C(Solv: water (7732-18-5))
比重(密度): 1.516 · 1.516±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: powder to crystal
酸解離定数(Pka): 11.32 · 11.32±0.20(Predicted)
色: White to Light yellow to Light orange

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2933.59.8000
risk_code: 22
hazard_code: Xn

化学と産業

応用分野

使用1,5-Dihydropyrrolo[3,2-a]pyrimidine-2,4-dion is used for the preparation of pyrazolopyrimidine derivatives or analogs thereof as CCR4 function modulators.

上流・下流製品情報

上流原料

Ethyl 3-ureido-1H-pyrrole-2-carboxylate (E)-6-(2-(dimethylamino)vinyl)-5-nityopyrimidine-2,4-diol

サプライヤー100 社

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

成都市久鼎化学技术有限公司18584079237 · [email protected]

南京道格生物医药科技有限公司025-58227606 18021503536 · [email protected]

化合物ノート

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