Cas no 157873-93-3 (1H-Pyrrole-2-carboxylicacid, 3,4-diethyl-)
157873-93-3 structure
Product Name:1H-Pyrrole-2-carboxylicacid, 3,4-diethyl-
CAS No:157873-93-3
MF:C9H13NO2
MW:167.205022573471
CID:107926
PubChem ID:15357244
Update Time:2025-04-18
1H-Pyrrole-2-carboxylicacid, 3,4-diethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-2-carboxylicacid, 3,4-diethyl-
- 3,4-diethyl 1H-pyrrole-2-carboxylicacid
- 3,4-Diethyl-1H-pyrrole-2-carboxylic acid
- 1H-Pyrrole-2-carboxylicacid,3,4-diethyl-(9CI)
- 1H-Pyrrole-2-carboxylic acid, 3,4-diethyl-
- SCHEMBL4268684
- 157873-93-3
- 1H-PYRROLE-2-CARBOXYLIC ACID,3,4-DIETHYL-
- DTXSID20571944
- 3,4-Diethyl-1H-pyrrole-2-carboxylicacid
-
- Inchi： 1S/C9H13NO2/c1-3-6-5-10-8(9(11)12)7(6)4-2/h5,10H,3-4H2,1-2H3,(H,11,12)
- InChI Key： ZMRBGUQIQSRTLI-UHFFFAOYSA-N
- SMILES： OC(C1=C(CC)C(=CN1)CC)=O
Computed Properties
- Exact Mass: 167.09469
- Monoisotopic Mass: 167.094628657g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 170
- 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: 53.1?2
Experimental Properties
- PSA: 53.09
1H-Pyrrole-2-carboxylicacid, 3,4-diethyl- Related Literature
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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