Cas no 649727-16-2 (1H-Pyrrole-3-carboxylic acid, 1-(4-isoquinolinyl)-, methyl ester)
649727-16-2 structure
Product Name:1H-Pyrrole-3-carboxylic acid, 1-(4-isoquinolinyl)-, methyl ester
CAS No:649727-16-2
MF:C15H12N2O2
MW:252.267983436584
CID:410505
PubChem ID:127262544
Update Time:2025-04-19
1H-Pyrrole-3-carboxylic acid, 1-(4-isoquinolinyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-3-carboxylic acid, 1-(4-isoquinolinyl)-, methyl ester
- methyl 1-isoquinolin-4-ylpyrrole-3-carboxylate
- Isoquinolin-4-ylmethyl 1H-pyrrole-3-carboxylate
- 649727-16-2
-
- Inchi： 1S/C15H12N2O2/c18-15(12-5-6-16-8-12)19-10-13-9-17-7-11-3-1-2-4-14(11)13/h1-9,16H,10H2
- InChI Key： VPRKKGOJEFYRBG-UHFFFAOYSA-N
- SMILES： O(C(C1C=CNC=1)=O)CC1C=NC=C2C=CC=CC=12
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: 2.2
- Topological Polar Surface Area: 55?2
Experimental Properties
- PSA: 44.12
1H-Pyrrole-3-carboxylic acid, 1-(4-isoquinolinyl)-, methyl ester Related Literature
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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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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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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