Cas no 89909-53-5 (1H-Pyrrole-3-carboxylic acid, 5-formyl-4-methyl-, phenylmethyl ester)
89909-53-5 structure
Product Name:1H-Pyrrole-3-carboxylic acid, 5-formyl-4-methyl-, phenylmethyl ester
CAS No:89909-53-5
MF:C14H13NO3
MW:243.257923841476
CID:585439
PubChem ID:127262549
Update Time:2025-04-19
1H-Pyrrole-3-carboxylic acid, 5-formyl-4-methyl-, phenylmethyl ester Chemical and Physical Properties
Names and Identifiers
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- 1H-Pyrrole-3-carboxylic acid, 5-formyl-4-methyl-, phenylmethyl ester
- benzyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate
- 89909-53-5
- 3-Formyl-4-methylbenzyl 1H-pyrrole-3-carboxylate
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- Inchi： 1S/C14H13NO3/c1-10-2-3-11(6-13(10)8-16)9-18-14(17)12-4-5-15-7-12/h2-8,15H,9H2,1H3
- InChI Key： PBTMKZNOGPBWOH-UHFFFAOYSA-N
- SMILES： O(C(C1C=CNC=1)=O)CC1C=CC(C)=C(C=O)C=1
Computed Properties
- Exact Mass: 243.08954328g/mol
- Monoisotopic Mass: 243.08954328g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 5
- Complexity: 305
- 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: 1.9
- Topological Polar Surface Area: 59.2?2
1H-Pyrrole-3-carboxylic acid, 5-formyl-4-methyl-, phenylmethyl ester Related Literature
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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