Cas no 503616-85-1 (1H-Indole-1-carboxylic acid, 5-bromo-, methyl ester)
503616-85-1 structure
Product Name:1H-Indole-1-carboxylic acid, 5-bromo-, methyl ester
CAS No:503616-85-1
MF:C10H8BrNO2
MW:254.080021858215
CID:365063
PubChem ID:10890438
Update Time:2025-04-19
1H-Indole-1-carboxylic acid, 5-bromo-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Indole-1-carboxylic acid, 5-bromo-, methyl ester
- methyl 5-bromoindole-1-carboxylate
- SCHEMBL6022262
- 503616-85-1
- DTXSID30447348
-
- Inchi： 1S/C10H8BrNO2/c1-14-10(13)12-5-4-7-6-8(11)2-3-9(7)12/h2-6H,1H3
- InChI Key： PMYKOZMGGWFXCL-UHFFFAOYSA-N
- SMILES： BrC1C=CC2=C(C=1)C=CN2C(=O)OC
Computed Properties
- Exact Mass: 252.97384
- Monoisotopic Mass: 252.97384g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 234
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3
- Topological Polar Surface Area: 31.2?2
Experimental Properties
- PSA: 31.23
1H-Indole-1-carboxylic acid, 5-bromo-, methyl ester Related Literature
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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2. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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