Cas no 27773-86-0 (2-Butenoic acid,2-methyl-,[(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methylester, (2Z)-)
![2-Butenoic acid,2-methyl-,[(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methylester, (2Z)- structure](https://ossimg.kuujia.com/scimg/28000/27773-86-0x500.png)
27773-86-0 structure
Product Name:2-Butenoic acid,2-methyl-,[(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methylester, (2Z)-
CAS No:27773-86-0
MF:C13H19NO4
MW:253.29426407814
CID:277446
PubChem ID:6442556
Update Time:2025-04-19
2-Butenoic acid,2-methyl-,[(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methylester, (2Z)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Butenoic acid,2-methyl-,[(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methylester, (2Z)-
- [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-methylbut-2-enoate
- 27773-86-0
- AKOS040761287
- DTXSID90182107
- [(7R, 8R)-7-hydroxy-4-oxido-5, 6, 7, 8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-methylbut-2-enoate
- FS-6723
- 9-Angeloylretronecine N-oxide
-
- Inchi： 1S/C13H19NO4/c1-3-9(2)13(16)18-8-10-4-6-14(17)7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-,14?/m1/s1
- InChI Key： HHIPTBVXCKBSAM-ZSXZLUMUSA-N
- SMILES： [O-][N+]12CC=C(COC(/C(=C\C)/C)=O)[C@@H]1[C@@H](CC2)O
Computed Properties
- Exact Mass: 253.13147
- Monoisotopic Mass: 253.131408
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 4
- Complexity: 415
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 64.6
- XLogP3: -0.1
Experimental Properties
- Color/Form: Powder
- Melting Point: 153-154 °C
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- PSA: 69.59
2-Butenoic acid,2-methyl-,[(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methylester, (2Z)- Related Literature
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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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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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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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