Cas no 804429-18-3 (3-Isoxazolemethanamine,5-methyl-N-(1-methyl-2-propyn-1-yl)-)
804429-18-3 structure
Product Name:3-Isoxazolemethanamine,5-methyl-N-(1-methyl-2-propyn-1-yl)-
CAS No:804429-18-3
MF:C9H12N2O
MW:164.204381942749
CID:714244
Update Time:2024-02-04
3-Isoxazolemethanamine,5-methyl-N-(1-methyl-2-propyn-1-yl)- Chemical and Physical Properties
Names and Identifiers
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- 3-Isoxazolemethanamine,5-methyl-N-(1-methyl-2-propyn-1-yl)-
- 3-Isoxazolemethanamine,5-methyl-N-(1-methyl-2-propynyl)-(9CI)
- 3-Isoxazolemethanamine, 5-methyl-N-(1-methyl-2-propyn-1-yl)-
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- Inchi： 1S/C9H12N2O/c1-4-7(2)10-6-9-5-8(3)12-11-9/h1,5,7,10H,6H2,2-3H3
- InChI Key： KOPWYRSANBKGHG-UHFFFAOYSA-N
- SMILES： O1C(C)=CC(CNC(C)C#C)=N1
Computed Properties
- Exact Mass: 164.095
- Monoisotopic Mass: 164.095
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 184
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 38.1A^2
3-Isoxazolemethanamine,5-methyl-N-(1-methyl-2-propyn-1-yl)- Related Literature
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1. Estimation of hydrogen sulfide from crude petroleum: a unique invention using a simple chemosensor?Shampa Kundu,Prithidipa Sahoo New J. Chem., 2019,43, 12369-12374
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Xu Jie,Deng Xu,Weili Wei RSC Adv., 2019,9, 29149-29153
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Xingqun Zheng,Lele Song,Xin Feng,Li Li,Zidong Wei J. Mater. Chem. A, 2020,8, 14145-14151
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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