Cas no 61183-25-3 (1,2,3-Butanetriol, 4-(1H-indol-3-yl)-)
61183-25-3 structure
Product Name:1,2,3-Butanetriol, 4-(1H-indol-3-yl)-
CAS No:61183-25-3
MF:C12H15NO3
MW:221.252403497696
CID:489459
PubChem ID:71398554
Update Time:2025-04-19
1,2,3-Butanetriol, 4-(1H-indol-3-yl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,2,3-Butanetriol, 4-(1H-indol-3-yl)-
- 4-(1H-indol-3-yl)butane-1,2,3-triol
- DTXSID00819972
- 61183-25-3
-
- Inchi： 1S/C12H15NO3/c14-7-12(16)11(15)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,11-16H,5,7H2
- InChI Key： HGOGRPFWQNMKHP-UHFFFAOYSA-N
- SMILES： OC(C(CO)O)CC1=CNC2C=CC=CC1=2
Computed Properties
- Exact Mass: 221.10525
- Monoisotopic Mass: 221.10519334g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 224
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.6
- Topological Polar Surface Area: 76.5?2
Experimental Properties
- PSA: 76.48
1,2,3-Butanetriol, 4-(1H-indol-3-yl)- Related Literature
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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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2. Exclusive enantioselective recognition of glucopyranosides by inherently chiral hemicryptophanes?Olivier Perraud,Alexandre Martinez,Jean-Pierre Dutasta Chem. Commun., 2011,47, 5861-5863
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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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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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