Cas no 1392517-50-8 (3-Bromoisoxazole-5-carboxylic acid tert-butyl ester)
1392517-50-8 structure
Product Name:3-Bromoisoxazole-5-carboxylic acid tert-butyl ester
CAS No:1392517-50-8
MF:C8H10BrNO3
MW:248.07390165329
CID:2912379
PubChem ID:68157068
Update Time:2025-04-21
3-Bromoisoxazole-5-carboxylic acid tert-butyl ester Chemical and Physical Properties
Names and Identifiers
-
- 3-Bromoisoxazole-5-carboxylic acid tert-butyl ester
- GGSNWXAZPJCXIH-UHFFFAOYSA-N
- SCHEMBL11900628
- 1392517-50-8
- tert-Butyl 3-bromoisoxazole-5-carboxylate
- SY338620
-
- Inchi： 1S/C8H10BrNO3/c1-8(2,3)12-7(11)5-4-6(9)10-13-5/h4H,1-3H3
- InChI Key： GGSNWXAZPJCXIH-UHFFFAOYSA-N
- SMILES： BrC1C=C(C(=O)OC(C)(C)C)ON=1
Computed Properties
- Exact Mass: 246.98400
- Monoisotopic Mass: 246.98441Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 202
- 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: 2.6
- Topological Polar Surface Area: 52.3?2
Experimental Properties
- PSA: 52.33000
- LogP: 2.39240
3-Bromoisoxazole-5-carboxylic acid tert-butyl ester Related Literature
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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