Cas no 16647-61-3 (1H-Azepine-3,4,5,6-tetrol,hexahydro-, (3S,4R,5R,6S)-)
16647-61-3 structure
Product Name:1H-Azepine-3,4,5,6-tetrol,hexahydro-, (3S,4R,5R,6S)-
CAS No:16647-61-3
MF:C6H13NO4
MW:163.171722173691
CID:121793
PubChem ID:10464642
Update Time:2025-04-18
1H-Azepine-3,4,5,6-tetrol,hexahydro-, (3S,4R,5R,6S)- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Azepine-3,4,5,6-tetrol,hexahydro-, (3S,4R,5R,6S)-
- (3S,4S,5S,6S)-azepane-3,4,5,6-tetrol
- 1H-Azepine-3,4,5,6-tetrol, hexahydro-, (3S,4R,5R,6S)-
- DTXSID00937201
- 16647-61-3
- azepane-3,4,5,6-tetrol
- (3S,4S,5S,6S)-HEXAHYDRO-1H-AZEPINE-3,4,5,6-TETROL
-
- Inchi： 1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3-,4-,5-,6-/m0/s1
- InChI Key： MRFFNLOQLBWKPJ-BXKVDMCESA-N
- SMILES： O[C@H]1[C@H](CNC[C@@H]([C@@H]1O)O)O
Computed Properties
- Exact Mass: 163.08449
- Monoisotopic Mass: 163.08445790g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 118
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -2.9
- Topological Polar Surface Area: 93?2
Experimental Properties
- PSA: 92.95
1H-Azepine-3,4,5,6-tetrol,hexahydro-, (3S,4R,5R,6S)- Related Literature
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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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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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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