Cas no 450357-09-2 (2-Propyn-1-amine,N-methyl-3-(5-pyrimidinyl)-)
450357-09-2 structure
Product Name:2-Propyn-1-amine,N-methyl-3-(5-pyrimidinyl)-
CAS No:450357-09-2
MF:C8H9N3
MW:147.177160978317
CID:327778
Update Time:2024-01-28
2-Propyn-1-amine,N-methyl-3-(5-pyrimidinyl)- Chemical and Physical Properties
Names and Identifiers
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- 2-Propyn-1-amine,N-methyl-3-(5-pyrimidinyl)-
- 2-Propyn-1-amine, N-methyl-3-(5-pyrimidinyl)- (9CI)
- 2-Propyn-1-amine, N-methyl-3-(5-pyrimidinyl)-
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- Inchi： 1S/C8H9N3/c1-9-4-2-3-8-5-10-7-11-6-8/h5-7,9H,4H2,1H3
- InChI Key： DQPYQMMOVAIKDI-UHFFFAOYSA-N
- SMILES： C(NC)C#CC1=CN=CN=C1
Computed Properties
- Exact Mass: 147.08
- Monoisotopic Mass: 147.08
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 159
- 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: 1.10±0.1 g/cm3(Predicted)
- Boiling Point: 263.2±20.0 °C(Predicted)
- pka: 7.10±0.10(Predicted)
2-Propyn-1-amine,N-methyl-3-(5-pyrimidinyl)- Related Literature
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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