1,5,6,7-四氢-4H-吲哚-4-酮 | 13754-86-4
中文名称:
1,5,6,7-四氢-4H-吲哚-4-酮
英文名称:
4,5,6,7-tetrahydro-1H-indol-4-one
CAS No.:
13754-86-4
分子式:
C8 H9 NO
分子量:
135.1632
名称和标识符
MDL
MFCD00075438
InChIKey
KASJZXHXXNEULX-UHFFFAOYSA-N
Inchi
1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2
SMILES
O=C1C2C([H])=C([H])N([H])C=2C([H])([H])C([H])([H])C1([H])[H]
别名信息
- 中文别名 -
1,5,6,7-四氢-4H-吲哚-4-酮
1,5,6,7-Tetrahydro-4H-indol-4-one 1,5,6,7-四氢-4H-吲哚-4-酮
2-氯-4-硝基苯基-Β-D-吡喃乳糖苷
1,5,6,7-四羟基-2-甲基-4H-吲哚-4-酮
4-氧代-1,5,6,7-四氢吲哚
1,5,6,7-四氢-4H-吲哚
6,7-二氢-1H-吲哚-4(5H)-酮
- 英文别名 -
6,7-Dihydro-1H-indol-4(5H)-one
Tetrahydroindolone
1,5,6,7-Tetrahydro-4H-Indol-4-One
1,5,6,7-Tetrahydro-4
1,7-Dihydro-pyrano[3,4-b]pyrrol-4-one
4,5,6,7-Tetrahydro-4-oxoindole
4-Oxo-4,5,6,7-tetrahydroindole
NSC 131681
4-Oxo-1,5,6,7-tetrahydroindole
4-0xo-4,5,6,7-tetrahydroindole
1,5,6,7-Tetrahydroindol-4-one
4,5,6,7-Tetrahydro-4-indolone
1,5,6,7-TETRAHYDRO-INDOL-4-ONE
1,5,6,7-Tetrahydro-4-indolone
4H-Indol-4-one, 1,5,6,7-tetrahydro-
KASJZXHXXNEULX-UHFFFAOYSA-N
1,5,6,7-Tetrahydro-4H-indole-4-one
NSC131681
pyrrolo[b]cyclohexanone
PubChem24124
4,5,6,7-TETRAHYDRO-1H-INDOL-4-ONE
KSC496Q6F
6,7-Dihydroindol-4(5H)-one
1,5,6,7-tetrahyroindol-4-one
4,5,6,7-tetrahydro-1H-indol-4-one
1,5,6,7-Tetrahydro-4H-indol-4-one
InChI=1/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H
MFCD00075438
4-keto-4,5,6,7-tetrahydro indole
13754-86-4
CS-0038145
T1435
1,5,6,7-Tetrahydro-4H-indol-4-one #
4,5,6,7-TETRAHYDRO-4-OXOINDOLE
NS00122757
J-007037
NSC-131681
1,5,6,7-tetrahydro-4h-indol-4-one (en)
BCP05724
AKOS000505931
DTXSID40299633
1,5,6,7-tetrahyro-indol-4-one
A855917
6,7-dihydro-1H-indol-4(5H)-one
4H-Indol-4-one,1,5,6,7-tetrahydro-
8P-059
Z905041600
BB 0323370
SCHEMBL689700
1,5,6,7-Tetrahydro-4H-indol-4-one, 98%
EN300-91733
AE-641/02486014
AM803187
AB02874
1,5,6,7-tetrahydroindol-4-one
FT-0697617
SY027852
物化性质
实验特性
LogP
1.53370
PSA
32.86000
折射率
1.592
沸点
311 ºC
熔点
186.0 to 191.0 deg-C
闪点
150 ºC
颜色与性状
浅黄色结晶
溶解性
未确定
密度
1.216
计算特性
精确分子量
135.06800
氢键供体数量
1
氢键受体数量
1
可旋转化学键数量
0
同位素质量
135.068
重原子数量
10
复杂度
155
同位素原子数量
0
确定原子立构中心数量
0
不确定原子立构中心数量
0
确定化学键立构中心数量
0
不确定化学键立构中心数量
0
共价键单元数量
1
疏水参数计算参考值(XlogP)
0.8
互变异构体数量
5
表面电荷
0
拓扑分子极性表面积
32.9
海关数据
海关编码
2933990090
海关数据
中国海关编码:
2933990090
概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
生产方法和用途
用途
心得静的中间体。
生产方法
用间苯二酚在氢氧化钾参与下以镍催化氢化并异构化,生成3-酮基环己-1-烯醇钾,然后与溴代丙酮酸乙酯环合得4-氧代-4,5,6,7-四氢古马龙羧酸-3,进而以氨置换后者呋喃环上的氧并消除(脱羧)得到该品。
相关文献
1.
Sulfamic acid promoted one-pot multicomponent reaction: a facile synthesis of 4-oxo-tetrahydroindoles under ball milling conditions
Trimurti L. Lambat,Ahmed A. Abdala,Sami Mahmood,Pankaj V. Ledade,Ratiram G. Chaudhary,Subhash Banerjee RSC Adv. 2019 9 39735
2.
Solvent mediated centric/non-centric polymorph pairs of an indole derivative: Subtle variation of C–H?O hydrogen bonds and C–H?π interactions
Angshuman R. Choudhury,Kuppuswamy Nagarajan,Tayur N. Guru Row CrystEngComm 2006 8 482
3.
Synthesis of 1,5,6,7-tetrahydroindol-4-ones from amino-sugars and cyclohexane-1,3-diones
Antonio Gómez Sánchez,Eusebio Toledano,Manuel Gómez Guillén J. Chem. Soc. Perkin Trans. 1 1974 1237
4.
Role of organic fluorine in crystal engineering
Deepak Chopra,Tayur N. Guru Row CrystEngComm 2011 13 2175
5.
Regioselective indole C2-alkylation using β-CF3-substituted enones under redox neutral Rh(iii) catalysis
Bharatkumar Chaudhary,Monika Diwaker,Satyasheel Sharma Org. Chem. Front. 2018 5 3133
6.
Characterization of heterogeneous aryl–Pd(ii)–oxo clusters as active species for C–H arylation
Taeil Shin,Minjun Kim,Younjae Jung,Sung June Cho,Hyunwoo Kim,Hyunjoon Song Chem. Commun. 2020 56 14404
参考资料
Reaxys RN
1524768
Beilstein
21(5)7,431
化合物详情(旧版)
SMILES
O=C1C2=C(CCC1)NC=C2