1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮

1,3,4,5-Tetrahydro-2H-1-benzazepin-2-one

HCID 248580CAS 4424-80-0

子结构检索查找相似结构

基本信息

标准SMILES: O=C1CCCc2ccccc2N1
InChIKey: HRVRAYIYXRVAPR-UHFFFAOYSA-N
分子式: C10H11NO
平均分子量: 161.2 g/mol
单同位素质量: 161.08406397

名称与标识

首选名称: 1,3,4,5-Tetrahydro-2H-1-benzazepin-2-one
IUPAC: 1,3,4,5-tetrahydro-1-benzazepin-2-one
中文名: 1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮
英文名: 1,3,4,5-Tetrahydro-2H-1-benzazepin-2-one
分子式: C10H11NO
分子量: 161.2

名称与别名

1,3,4,5-tetrahydro-2H-1-benzazepin-2-oneDTXSID10289960RefChem:412357DTXCID30241106688-773-64424-80-04,5-dihydro-1H-benzo[b]azepin-2(3H)-one1,3,4,5-tetrahydro-1-benzazepin-2-one2H-1-Benzazepin-2-one, 1,3,4,5-tetrahydro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one1,3,4,5-tetrahydro-benzo[b]azepin-2-oneMFCD00024149

展开更多名称

1,3,4,5-四氢-1-苯并杂卓-2-酮4,5-二氢-1-苯并氮杂环庚-2(3H)-酮1,3,4,5-四氢-2H-1-苯并氮杂卓-2-1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮4,5-二氢-1H-苯并[B]氮杂卓-2(3H)-酮1,3,4,5-四氢-2H-1-BENZ氮杂革-2-酮1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮 4424-80-01,3,4,5-Tetrahydro-2H-benzo[b]azepin-2-oneNSC 65882HoMohydrocarbostyrilDihydrohoMocarbostyrilTetrahydroBenzazepin-2-One1H,3H,4H,5H-Benzo[f]azepin-2-one1,3,4,5-TETRAHYDROBENZO[B]AZAPIN-2-ONE

1,3,4,5-Tetrahydro-1- benzazepin-2-one4,5-Dihydro-1-benzoazepin-2(3H)-oneHMS2601D15CS-D07271,3,4,5-Tetrahydrobenzo[b]azepin-2-one1,3,4,5-tetrahydro-[1]benzazepin-2-one2,3,4,5-terahydro-1H-1-benzazepin-2-oneBenzo[b]azepin-2-one, 1,3,4,5-tetrahydro-

数据库标识

CAS: 4424-80-0
PubChem CID: 248580
DTXSID: DTXSID10289960
ChEMBL: CHEMBL1568726
EC Number: 688-773-6
Nikkaji: J1.318.622G

性质

结构计算性质

XLogP: 1.4
极性表面积: 29.1 Å²
氢键供体: 1
氢键受体: 1
可旋转键: 0
重原子: 12
形式电荷: 0
复杂度: 179

物理化学性质

熔点: 143 · 143-144 °C
沸点: 339 · 339.0±21.0 °C(Predicted)
密度: 1.1 · 1.100±0.06 g/cm3(Predicted)
储存条件: Sealed in dry,Room Temperature
溶解度: DMSO (Slightly), Methanol (Slightly)
形态: Solid
酸度系数(pKa): 15.13 · 15.13±0.20(Predicted)
颜色: Pale Brown
InChI: InChI=1S/C10H11NO/c12-10-7-3-5-8-4-1-2-6-9(8)11-10/h1-2,4,6H,3,5,7H2,(H,11,12)
InChIKey: HRVRAYIYXRVAPR-UHFFFAOYSA-N
SMILES: N1C2=CC=CC=C2CCCC1=O
CAS 数据库: 4424 · 4424-80-0(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

安全数据

海关编码: 2914390090

化学与工业

上下游产品信息

下游产品

3-溴-1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮 1H-[1]-苯并氮杂卓-2,5(3H,4H)-二酮 2,3,4,5-四氢-1H-苯并[b]氮杂卓 7-(2-氯乙酰基)-1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮 7-羟基-2,3,4,5-四氢-1H-1-苯并氮杂卓-2-酮

试剂价格

XW02442480003 · 10G: 1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮 — 225元
XW02442480002 · 5G: 1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮 — 140元

供应商50 家

上海康恩博医药科技有限公司17510465506 · [email protected]

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

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

Sichuan Biosynce Pharmatech Co., Ltd.[email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

关联笔记

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