Cas no 849067-95-4 (1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid, 1-[(4-methylphenyl)sulfonyl]-, methyl ester)
![1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid, 1-[(4-methylphenyl)sulfonyl]-, methyl ester structure](https://ossimg.kuujia.com/scimg/849500/849067-95-4x500.png)
849067-95-4 structure
Product Name:1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid, 1-[(4-methylphenyl)sulfonyl]-, methyl ester
CAS No:849067-95-4
MF:C16H14N2O4S
MW:330.358362674713
CID:716712
Update Time:2024-01-31
1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid, 1-[(4-methylphenyl)sulfonyl]-, methyl ester Chemical and Physical Properties
Names and Identifiers
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- 1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid, 1-[(4-methylphenyl)sulfonyl]-, methyl ester
- 1-(thien-2-yl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
- 1-(toluene-4-sulfonyl)-1H-4-iodo-pyrrolo[2,3-b]pyridine
- 1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester
- 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, 1-[(4-methylphenyl)sulfonyl]-, methyl ester
- AFJWRJSEKOVVFH-UHFFFAOYSA-N
-
- Inchi： 1S/C16H14N2O4S/c1-11-3-5-14(6-4-11)23(20,21)18-8-7-12-9-13(16(19)22-2)10-17-15(12)18/h3-10H,1-2H3
- InChI Key： AFJWRJSEKOVVFH-UHFFFAOYSA-N
- SMILES： C12N(S(C3=CC=C(C)C=C3)(=O)=O)C=CC1=CC(C(OC)=O)=CN=2
Computed Properties
- Exact Mass: 330.06700
- Monoisotopic Mass: 330.067
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 23
- Rotatable Bond Count: 4
- Complexity: 537
- 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
- Topological Polar Surface Area: 86.6A^2
Experimental Properties
- Density: 1.36
- Boiling Point: 508.3°C at 760 mmHg
- Flash Point: 261.2°C
- Refractive Index: 1.639
- PSA: 86.64000
- LogP: 3.44910
- pka: -0.99±0.30(Predicted)
1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid, 1-[(4-methylphenyl)sulfonyl]-, methyl ester Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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