Cas no 81033-50-3 (Benzoicacid, 4-(5-propyl-2-pyrimidinyl)-)
81033-50-3 structure
Product Name:Benzoicacid, 4-(5-propyl-2-pyrimidinyl)-
CAS No:81033-50-3
MF:C14H14N2O2
MW:242.273163318634
CID:720103
PubChem ID:54346595
Update Time:2025-04-19
Benzoicacid, 4-(5-propyl-2-pyrimidinyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoicacid, 4-(5-propyl-2-pyrimidinyl)-
- 4-(5-propylpyrimidin-2-yl)benzoic acid
- 5-PROPYL PYRIMIDINE-2-YL-4-BENZOIC ACID
- 5-Propylpyrimidine-2-Yl-P-BenzoicAcid
- Benzoicacid,4-(5-propyl-2-pyrimidinyl)
- 81033-50-3
- 4-(5-Propylpyrimidine-2-yl)benzoic acid
- 5-propylpyrimidine-2-yl-p-benzoic acid
- DTXSID90710727
-
- Inchi： 1S/C14H14N2O2/c1-2-3-10-8-15-13(16-9-10)11-4-6-12(7-5-11)14(17)18/h4-9H,2-3H2,1H3,(H,17,18)
- InChI Key： UCSKMSBLESRIEI-UHFFFAOYSA-N
- SMILES： OC(C1C=CC(=CC=1)C1N=CC(=CN=1)CCC)=O
Computed Properties
- Exact Mass: 242.10600
- Monoisotopic Mass: 242.106
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 4
- Complexity: 267
- 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: 63.1A^2
- XLogP3: 2.7
Experimental Properties
- PSA: 63.08000
- LogP: 2.79430
Benzoicacid, 4-(5-propyl-2-pyrimidinyl)- Related Literature
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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