异喹啉-3-羧酸甲酯 | 27104-73-0
中文名称:
异喹啉-3-羧酸甲酯
英文名称:
Methyl isoquinoline-3-carboxylate
CAS No.:
27104-73-0
分子式:
C1 1 H9 NO2
分子量:
187.1947
名称和标识符
MDL
MFCD00075138
InChIKey
ZBCGBIZQNMVMPC-UHFFFAOYSA-N
Inchi
1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
SMILES
O(C([H])([H])[H])C(C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2C([H])=N1)=O
BRN
473630
别名信息
- 中文别名 -
异喹啉-3-羧酸甲酯
异喹啉 -3-甲酸甲酯
3-异喹啉基羧酸甲酯
异喹啉-3-甲酸甲酯
- 英文别名 -
Methyl isoquinoline-3-carboxylate
3-Isoquinolinecarboxylic acid, methyl ester
Methyl 3-isoquinolinecarboxylate
3-carbomethoxy-isochinoline
3-methoxycarbonylisoquinoline
isoquinoline-3-carboxylic acid methyl ester
isoquinoline-3-methylcarboxylate
PubChem16888
Maybridge1_001945
KSC497K1B
HMS547A09
ZBCGBIZQNMVMPC-UHFFFAOYSA-N
methyl isoquinoline-3-carbo-xylate
BCP05782
SBB053994
STL560143
RW2951
BBL037033
VQ10412
TRA0077983
Methyl 3-isoquinolinec
methyl isoquinoline-3-carboxylate
CHEBI:183729
SDCCGMLS-0065873.P001
A5289
CS-W016858
FT-0628748
PD185896
MFCD00075138
SCHEMBL214090
SY018429
Bis(2-Pyrrolidinoethyl)ether
DTXSID10352385
J-200107
Isoquinoline-3-carboxylic acid methyl ester
SR-01000640142-1
27104-73-0
EQT2546QNR
UNII-EQT2546QNR
PS-4179
CHEMBL416152
CHEMBL-416152
3-Isoquinolinecarboxylic acid methyl ester
CCG-50796
AKOS015851535
METHYL-3-ISOQUINOLINECARBOXYLATE
Methyl 3-isoquinolinecarboxylate, 98%
AC-7697
AM20051023
物化性质
实验特性
LogP
2.02140
PSA
39.19000
折射率
1.4900 (estimate)
沸点
344.6°C at 760 mmHg
熔点
86-88 °C (lit.)
闪点
162.2 °C
颜色与性状
Pale-yellow to Yellow-brown Solid
溶解性
未确定
密度
1.1963 (rough estimate)
计算特性
精确分子量
187.06300
氢键供体数量
0
氢键受体数量
3
可旋转化学键数量
2
同位素质量
187.063329
重原子数量
14
复杂度
217
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)
2.3
互变异构体数量
无
表面电荷
0
拓扑分子极性表面积
39.2
海关数据
海关编码
2933499090
海关数据
中国海关编码:
2933499090
概述:
2933499090. 其他含喹琳或异喹啉环系的化合物〔但未进一步稠合的〕. 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:
2933499090. other compounds containing in the structure a quinoline or isoquinoline ring-system (whether or not hydrogenated), not further fused. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
相关文献
1.
Convenient synthesis of 6-alkyl phenanthridines and 1-alkyl isoquinolines via silver-catalyzed oxidative radical decarboxylation
Qian Yao,Xin Zhou,Xiuli Zhang,Cong Wang,Peng Wang,Ming Li Org. Biomol. Chem. 2017 15 957
2.
Synthetic access to isoxazoline-functionalized isoquinolines via microwave-assisted iminoxyl radical-participated cascade cyclization of vinyl isocyanides
Yulong Xu,Hao Chen,Wei Li,Qiong Xie,Linqian Yu,Liming Shao Org. Biomol. Chem. 2018 16 4996
3.
Visible-light-promoted synthesis of phenanthridines via an intermolecular isocyanide insertion reaction
Hui Zhou,Xin Zhao Deng,Ai Hua Zhang,Ren Xiang Tan Org. Biomol. Chem. 2016 14 10407
4.
Vinyl azides in heterocyclic synthesis. Part 6. Synthesis of isoquinolines by intramolecular aza-Wittig reaction
Deirdre M. B. Hickey,A. Roderick MacKenzie,Christopher J. Moody,Charles W. Rees J. Chem. Soc. Perkin Trans. 1 1987 921
5.
Synthesis of 6-hydroxy-1,4-dimethylisoquinoline and of ethyl 7-hydroxy-6-methoxy-1-methylisoquinoline-3-carboxylate
Silvio J. Martinet,Lesley Larsen,Jonathan D. Street,John A. Joule J. Chem. Soc. Perkin Trans. 1 1988 1705
6.
Metal-free C–H alkylation of heteroarenes with alkyltrifluoroborates: a general protocol for 1°, 2° and 3° alkylation
Jennifer K. Matsui,David N. Primer,Gary A. Molander Chem. Sci. 2017 8 3512
7.
Synthesis of aromatic heterocycles
Thomas L. Gilchrist J. Chem. Soc. Perkin Trans. 1 2001 2491
8.
Photochemical C–H arylation of heteroarenes for DNA-encoded library synthesis
Matthias Krumb,Lisa Marie Kammer,Shorouk O. Badir,María Jesús Cabrera-Afonso,Victoria E. Wu,Minxue Huang,Adam Csakai,Lisa A. Marcaurelle,Gary A. Molander Chem. Sci. 2022 13 1023
9.
Synthesis of isoquinolines by intramolecular aza-Wittig reaction
Deirdre M. B. Hickey,A. Roderick MacKenzie,Christopher J. Moody,Charles W. Ress J. Chem. Soc. Chem. Commun. 1984 776
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