Cas no 71502-39-1 (5-Isoxazolemethanol,3-(methoxymethyl)-a-methyl-)
71502-39-1 structure
Product Name:5-Isoxazolemethanol,3-(methoxymethyl)-a-methyl-
CAS No:71502-39-1
MF:C7H11NO3
MW:157.167142152786
CID:548299
PubChem ID:12920227
Update Time:2025-04-19
5-Isoxazolemethanol,3-(methoxymethyl)-a-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 5-Isoxazolemethanol,3-(methoxymethyl)-a-methyl-
- 5-Isoxazolemethanol,3-(methoxymethyl)--alpha--methyl-(9CI)
- 71502-39-1
- 1-(3-(Methoxymethyl)isoxazol-5-yl)ethanol
- SCHEMBL10518822
-
- Inchi： 1S/C7H11NO3/c1-5(9)7-3-6(4-10-2)8-11-7/h3,5,9H,4H2,1-2H3
- InChI Key： QKYGUBNPFHSCNK-UHFFFAOYSA-N
- SMILES： O1C(=CC(COC)=N1)C(C)O
Computed Properties
- Exact Mass: 157.07389321g/mol
- Monoisotopic Mass: 157.07389321g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 3
- Complexity: 120
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.4
- Topological Polar Surface Area: 55.5?2
Experimental Properties
- PSA: 55.49000
- LogP: 0.87430
5-Isoxazolemethanol,3-(methoxymethyl)-a-methyl- Related Literature
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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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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