Cas no 1417161-94-4 (1,2-Benzisoxazole-6-carboxylic acid, 4-hydroxy-3-methyl-, ethyl ester)
1417161-94-4 structure
Product Name:1,2-Benzisoxazole-6-carboxylic acid, 4-hydroxy-3-methyl-, ethyl ester
CAS No:1417161-94-4
MF:C11H11NO4
MW:221.209343194962
CID:1080126
PubChem ID:137051603
Update Time:2025-04-20
1,2-Benzisoxazole-6-carboxylic acid, 4-hydroxy-3-methyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzisoxazole-6-carboxylic acid, 4-hydroxy-3-methyl-, ethyl ester
- DB-142347
- Ethyl 4-hydroxy-3-methylbenzo[d]isoxazole-6-carboxylate
- 1417161-94-4
-
- Inchi： 1S/C11H11NO4/c1-3-15-11(14)7-4-8(13)10-6(2)12-16-9(10)5-7/h4-5,13H,3H2,1-2H3
- InChI Key： YIDNWPJMNZHNBK-UHFFFAOYSA-N
- SMILES： O1C2C=C(C(=O)OCC)C=C(C=2C(C)=N1)O
Computed Properties
- Exact Mass: 221.069
- Monoisotopic Mass: 221.069
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 457
- 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: 64.6A^2
- XLogP3: 2
1,2-Benzisoxazole-6-carboxylic acid, 4-hydroxy-3-methyl-, ethyl ester Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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