Cas no 960198-54-3 (2-(3,5-Diluorophenyl)pyrimidine-5-carboxylic acid methyl ester)
960198-54-3 structure
Product Name:2-(3,5-Diluorophenyl)pyrimidine-5-carboxylic acid methyl ester
CAS No:960198-54-3
MF:C12H8F2N2O2
MW:250.200929641724
CID:891530
PubChem ID:45073370
Update Time:2025-04-19
2-(3,5-Diluorophenyl)pyrimidine-5-carboxylic acid methyl ester Chemical and Physical Properties
Names and Identifiers
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- 2-(3,5-Diluorophenyl)pyrimidine-5-carboxylic acid methyl ester
- 960198-54-3
-
- Inchi： 1S/C12H8F2N2O2/c1-18-12(17)8-5-15-11(16-6-8)7-2-9(13)4-10(14)3-7/h2-6H,1H3
- InChI Key： XGBUVKNRTMOIMC-UHFFFAOYSA-N
- SMILES： FC1C=C(C=C(C=1)C1N=CC(C(=O)OC)=CN=1)F
Computed Properties
- Exact Mass: 250.05500
- Monoisotopic Mass: 250.055
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 18
- Rotatable Bond Count: 3
- Complexity: 286
- 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: 52.1A^2
- XLogP3: 1.9
Experimental Properties
- PSA: 52.08000
- LogP: 2.20840
2-(3,5-Diluorophenyl)pyrimidine-5-carboxylic acid methyl ester Related Literature
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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