Cas no 138657-34-8 (1H-Pyrrole-2-carboxylic acid, 3-formyl-1,4,5-trimethyl-, methyl ester)
138657-34-8 structure
Product Name:1H-Pyrrole-2-carboxylic acid, 3-formyl-1,4,5-trimethyl-, methyl ester
CAS No:138657-34-8
MF:C10H13NO3
MW:195.215122938156
CID:1264912
PubChem ID:71342356
Update Time:2025-04-20
1H-Pyrrole-2-carboxylic acid, 3-formyl-1,4,5-trimethyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-2-carboxylic acid, 3-formyl-1,4,5-trimethyl-, methyl ester
- methyl 3-formyl-1,4,5-trimethylpyrrole-2-carboxylate
- DTXSID90769134
- Methyl 3-formyl-1,4,5-trimethyl-1H-pyrrole-2-carboxylate
- 138657-34-8
-
- Inchi： 1S/C10H13NO3/c1-6-7(2)11(3)9(8(6)5-12)10(13)14-4/h5H,1-4H3
- InChI Key： MRKRYXHSHWDMKJ-UHFFFAOYSA-N
- SMILES： O(C)C(C1=C(C=O)C(C)=C(C)N1C)=O
Computed Properties
- Exact Mass: 195.08959
- Monoisotopic Mass: 195.08954328g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 242
- 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: 1.1
- Topological Polar Surface Area: 48.3?2
Experimental Properties
- PSA: 48.3
1H-Pyrrole-2-carboxylic acid, 3-formyl-1,4,5-trimethyl-, 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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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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