Cas no 799260-83-6 (1,2,3,4-Butanetetrol,1-(1-methyl-1H-pyrazol-4-yl)-, (1R,2R,3R)-)
799260-83-6 structure
Product Name:1,2,3,4-Butanetetrol,1-(1-methyl-1H-pyrazol-4-yl)-, (1R,2R,3R)-
CAS No:799260-83-6
MF:C8H14N2O4
MW:202.207762241364
CID:556787
PubChem ID:45096797
Update Time:2025-04-19
1,2,3,4-Butanetetrol,1-(1-methyl-1H-pyrazol-4-yl)-, (1R,2R,3R)- Chemical and Physical Properties
Names and Identifiers
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- 1,2,3,4-Butanetetrol,1-(1-methyl-1H-pyrazol-4-yl)-, (1R,2R,3R)-
- 1,2,3,4-Butanetetrol,1-(1-methyl-1H-pyrazol-4-yl)-,(1R,2R,3R)-(9CI)
- (1R,2R,3R)-1-(1-Methyl-1H-pyrazol-4-yl)butane-1,2,3,4-tetraol
- 799260-83-6
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- Inchi： 1S/C8H14N2O4/c1-10-3-5(2-9-10)7(13)8(14)6(12)4-11/h2-3,6-8,11-14H,4H2,1H3/t6-,7-,8+/m1/s1
- InChI Key： KFUKMKKKBBNUCT-PRJMDXOYSA-N
- SMILES： O[C@@H]([C@@H](CO)O)[C@@H](C1C=NN(C)C=1)O
Computed Properties
- Exact Mass: 202.095
- Monoisotopic Mass: 202.095
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 181
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 98.7A^2
- XLogP3: -2.5
1,2,3,4-Butanetetrol,1-(1-methyl-1H-pyrazol-4-yl)-, (1R,2R,3R)- Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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