Cas no 113841-90-0 (4-Isoxazolecarboxylicacid, 5-[1,1'-biphenyl]-2-yl-3-methyl-, ethyl ester)
![4-Isoxazolecarboxylicacid, 5-[1,1'-biphenyl]-2-yl-3-methyl-, ethyl ester structure](https://ossimg.kuujia.com/scimg/114000/113841-90-0x500.png)
113841-90-0 structure
Product Name:4-Isoxazolecarboxylicacid, 5-[1,1'-biphenyl]-2-yl-3-methyl-, ethyl ester
CAS No:113841-90-0
MF:C19H17NO3
MW:307.343185186386
CID:130299
Update Time:2024-01-24
4-Isoxazolecarboxylicacid, 5-[1,1'-biphenyl]-2-yl-3-methyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
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- 4-Isoxazolecarboxylicacid, 5-[1,1'-biphenyl]-2-yl-3-methyl-, ethyl ester
- 4-Isoxazolecarboxylicacid,5-[1,1-biphenyl]-2-yl-3-methyl-,ethylester(9CI)
- 4-Isoxazolecarboxylic acid, 5-[1,1'-biphenyl]-2-yl-3-methyl-, ethyl ester
-
- Inchi： 1S/C19H17NO3/c1-3-22-19(21)17-13(2)20-23-18(17)16-12-8-7-11-15(16)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3
- InChI Key： PWHDXXSMDYTAQL-UHFFFAOYSA-N
- SMILES： O1C(C2=CC=CC=C2C2=CC=CC=C2)=C(C(OCC)=O)C(C)=N1
Computed Properties
- Exact Mass: 307.12091
- Monoisotopic Mass: 307.121
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 23
- Rotatable Bond Count: 5
- Complexity: 394
- 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
- Topological Polar Surface Area: 52.3A^2
Experimental Properties
- PSA: 52.33
4-Isoxazolecarboxylicacid, 5-[1,1'-biphenyl]-2-yl-3-methyl-, ethyl ester Related Literature
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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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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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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