Cas no 457604-61-4 (3-Pyridinecarbonitrile,1,2-dihydro-6-hydroxy-1-(1-methylethyl)-2-oxo-4-propyl-)
457604-61-4 structure
Product Name:3-Pyridinecarbonitrile,1,2-dihydro-6-hydroxy-1-(1-methylethyl)-2-oxo-4-propyl-
CAS No:457604-61-4
MF:C12H16N2O2
MW:220.267642974854
CID:327916
Update Time:2024-01-28
3-Pyridinecarbonitrile,1,2-dihydro-6-hydroxy-1-(1-methylethyl)-2-oxo-4-propyl- Chemical and Physical Properties
Names and Identifiers
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- 3-Pyridinecarbonitrile,1,2-dihydro-6-hydroxy-1-(1-methylethyl)-2-oxo-4-propyl-
- 3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1-(1-methylethyl)-2-oxo-4-propyl- (9CI)
- 3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1-(1-methylethyl)-2-oxo-4-propyl-
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- Inchi： 1S/C12H16N2O2/c1-4-5-9-6-11(15)14(8(2)3)12(16)10(9)7-13/h6,8,15H,4-5H2,1-3H3
- InChI Key： HQQAEZGEZYBSHF-UHFFFAOYSA-N
- SMILES： C1(=O)N(C(C)C)C(O)=CC(CCC)=C1C#N
Computed Properties
- Exact Mass: 220.121
- Monoisotopic Mass: 220.121
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 410
- 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: 64.3A^2
Experimental Properties
- Density: 1.15±0.1 g/cm3(Predicted)
- Boiling Point: 349.8±42.0 °C(Predicted)
- pka: 3.89±0.58(Predicted)
3-Pyridinecarbonitrile,1,2-dihydro-6-hydroxy-1-(1-methylethyl)-2-oxo-4-propyl- Related Literature
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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