Cas no 1021324-80-0 (methyl 4-(3-chloropropyl)-4,5-dihydro-5-oxopyrazine-2-carboxylate)
1021324-80-0 structure
Product Name:methyl 4-(3-chloropropyl)-4,5-dihydro-5-oxopyrazine-2-carboxylate
CAS No:1021324-80-0
MF:C9H11ClN2O3
MW:230.648241281509
CID:2109428
Update Time:2023-11-19
methyl 4-(3-chloropropyl)-4,5-dihydro-5-oxopyrazine-2-carboxylate Chemical and Physical Properties
Names and Identifiers
-
- methyl 4-(3-chloropropyl)-4,5-dihydro-5-oxopyrazine-2-carboxylate
- CID 129605830
- 2-Pyrazinecarboxylic acid, 4-(3-chloropropyl)-4,5-dihydro-5-oxo-, methyl ester
-
- Inchi： 1S/C9H11ClN2O3/c1-15-9(14)7-6-12(4-2-3-10)8(13)5-11-7/h5-6H,2-4H2,1H3
- InChI Key： VILWIVOUBMGJGL-UHFFFAOYSA-N
- SMILES： ClCCCN1C(C=NC(C(=O)OC)=C1)=O
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 325
- Topological Polar Surface Area: 59
Experimental Properties
- Density: 1.32±0.1 g/cm3(Predicted)
- Boiling Point: 345.6±52.0 °C(Predicted)
- pka: -1.96±0.70(Predicted)
methyl 4-(3-chloropropyl)-4,5-dihydro-5-oxopyrazine-2-carboxylate Related Literature
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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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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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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