Cas no 649727-13-9 (1H-Pyrrole-3-carboxylic acid, 1-(8-quinolinyl)-, methyl ester)
649727-13-9 structure
Product Name:1H-Pyrrole-3-carboxylic acid, 1-(8-quinolinyl)-, methyl ester
CAS No:649727-13-9
MF:C15H12N2O2
MW:252.267983436584
CID:410508
PubChem ID:127262547
Update Time:2025-04-19
1H-Pyrrole-3-carboxylic acid, 1-(8-quinolinyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-3-carboxylic acid, 1-(8-quinolinyl)-, methyl ester
- methyl 1-quinolin-8-ylpyrrole-3-carboxylate
- Quinolin-8-ylmethyl 1H-pyrrole-3-carboxylate
- 649727-13-9
-
- Inchi： 1S/C15H12N2O2/c18-15(12-6-8-16-9-12)19-10-13-4-1-3-11-5-2-7-17-14(11)13/h1-9,16H,10H2
- InChI Key： IUYUHZHKHBBSPG-UHFFFAOYSA-N
- SMILES： O(C(C1C=CNC=1)=O)CC1=CC=CC2=CC=CN=C12
Computed Properties
- Exact Mass: 252.08996
- Monoisotopic Mass: 252.089877630g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 19
- Rotatable Bond Count: 4
- Complexity: 321
- 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: 2.3
- Topological Polar Surface Area: 55?2
Experimental Properties
- PSA: 44.12
1H-Pyrrole-3-carboxylic acid, 1-(8-quinolinyl)-, methyl ester Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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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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