Cas no 141679-58-5 (4-Isoxazolecarboxylic acid, pentyl ester)
141679-58-5 structure
Product Name:4-Isoxazolecarboxylic acid, pentyl ester
CAS No:141679-58-5
MF:C9H13NO3
MW:183.204422712326
CID:3730908
PubChem ID:85642892
Update Time:2025-04-22
4-Isoxazolecarboxylic acid, pentyl ester Chemical and Physical Properties
Names and Identifiers
-
- 4-Isoxazolecarboxylic acid, pentyl ester
- DTXSID001307774
- Pentyl 4-isoxazolecarboxylate
- 141679-58-5
-
- Inchi： 1S/C9H13NO3/c1-2-3-4-5-12-9(11)8-6-10-13-7-8/h6-7H,2-5H2,1H3
- InChI Key： KLABSEQOSFQYKM-UHFFFAOYSA-N
- SMILES： O1C=C(C(OCCCCC)=O)C=N1
Computed Properties
- Exact Mass: 183.08954328Da
- Monoisotopic Mass: 183.08954328Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 6
- Complexity: 161
- 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
- Topological Polar Surface Area: 52.3?2
4-Isoxazolecarboxylic acid, pentyl ester Related Literature
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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