4-氯-5,7-二氢-6H-吡咯并[2,3-D]嘧啶-6-酮

4-chloro-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one

HCID 12095870CAS 346599-63-1

子结构检索查找相似结构

基本信息

标准SMILES: O=C1Cc2c(Cl)ncnc2N1
InChIKey: PKKYYNMRPXEIFE-UHFFFAOYSA-N
分子式: C6H4ClN3O
平均分子量: 169.57 g/mol
单同位素质量: 169.00428943

名称与标识

首选名称: 4-chloro-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one
IUPAC: 4-chloro-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
中文名: 4-氯-5,7-二氢-6H-吡咯并[2,3-D]嘧啶-6-酮
英文名: 4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one
分子式: C6H4ClN3O
分子量: 169.57

名称与别名

4-chloro-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one4-chloro-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one4-chloro-5H,6H,7H-pyrrolo(2,3-d)pyrimidin-6-one4-Chloro-5,7-dihydro-6H-pyrrolo(2,3-d)pyrimidin-6-oneRefChem:521510817-229-4346599-63-14-CHLORO-5H-PYRROLO[2,3-D]PYRIMIDIN-6(7H)-ONEMFCD098329034-chloro-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-oneSCHEMBL260293AKOS006327062

展开更多名称

4-氯-5H-吡咯并[2,3-D]嘧啶-6(7H)-酮4-氯-5H,6H,7H-吡咯并[2,3-D]嘧啶-6-酮4-氯-5,7-二氢-6H-吡咯并[2,3-D]嘧啶-6-酮4-氯-5,7-二氢-6H-吡咯并[2,3-D]嘧啶-6-酮:4-CHLORO-5H-PYRROLO[2,3-D]PYRIMIDIN-6(7H)-ONE4-chloro-5H-pyrrolo[23-d]pyriMidin-6(7H)-oneTofacitinib Impurity 1554-Chloro-5,7-dihydro-6H-p...4-Chloro-5H-pyrrolo[2,3-d]pyrimidin-6(7H)4-Chloro-5H,7H-pyrrolo[2,3-d]pyrimidin-6-one4-chloro-1H-pyrrolo[2,3-d]pyrimidin-6(5H)-one

PB22259AC-28834AS-38619CS-0050917EN300-257726WNA5AM20090544FT-0648547

数据库标识

CAS: 346599-63-1
PubChem CID: 12095870
DTXSID: DTXSID60477471
EC Number: 817-229-4
Nikkaji: J1.774.751G

性质

结构计算性质

XLogP: 0.3
极性表面积: 54.9 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 0
重原子: 11
形式电荷: 0
复杂度: 187

物理化学性质

沸点: 409.6 · 409.6±45.0 °C(Predicted)
密度: 1.549 · 1.549±0.06 g/cm3(Predicted)
储存条件: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸度系数(pKa): 10.12 · 10.12±0.20(Predicted)
外观: Yellow to brown Solid
InChI: InChI=1S/C6H4ClN3O/c7-5-3-1-4(11)10-6(3)9-2-8-5/h2H,1H2,(H,8,9,10,11)
InChIKey: PKKYYNMRPXEIFE-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2CC(=O)NC2=N1

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.