Cas no 54093-14-0 (2-Pyrimidinamine, 4-chloro-N-cyclohexyl-6-methyl-)
54093-14-0 structure
Product Name:2-Pyrimidinamine, 4-chloro-N-cyclohexyl-6-methyl-
CAS No:54093-14-0
MF:C11H16ClN3
MW:225.717841148376
CID:1589729
Update Time:2024-09-11
2-Pyrimidinamine, 4-chloro-N-cyclohexyl-6-methyl- Chemical and Physical Properties
Names and Identifiers
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- 2-Pyrimidinamine, 4-chloro-N-cyclohexyl-6-methyl-
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- Inchi: 1S/C11H16ClN3/c1-8-7-10(12)15-11(13-8)14-9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,13,14,15)
- InChI Key: RYWXPGDRUMNMJE-UHFFFAOYSA-N
- SMILES: C1(NC2CCCCC2)=NC(C)=CC(Cl)=N1
Computed Properties
- Exact Mass: 225.10348
- Monoisotopic Mass: 225.103
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 194
- 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: 37.8A^2
Experimental Properties
- Density: 1.213±0.06 g/cm3(Predicted)
- Boiling Point: 374.4±34.0 °C(Predicted)
- PSA: 37.81
- pka: 4.38±0.10(Predicted)
2-Pyrimidinamine, 4-chloro-N-cyclohexyl-6-methyl- Related Literature
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Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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