Cas no 14716-59-7 (5-Isoxazolemethanamine,N,N,a-trimethyl-3-phenyl-,hydrochloride (1:1))
14716-59-7 structure
Product Name:5-Isoxazolemethanamine,N,N,a-trimethyl-3-phenyl-,hydrochloride (1:1)
CAS No:14716-59-7
MF:C13H17ClN2O
MW:252.739882230759
CID:181895
PubChem ID:26829
Update Time:2025-04-19
5-Isoxazolemethanamine,N,N,a-trimethyl-3-phenyl-,hydrochloride (1:1) Chemical and Physical Properties
Names and Identifiers
-
- 5-Isoxazolemethanamine,N,N,a-trimethyl-3-phenyl-,hydrochloride (1:1)
- dimethyl-[1-(3-phenyl-1,2-oxazol-5-yl)ethyl]azanium,chloride
- 3-Phenyl-5-(1-(dimethylamino)ethyl)isoxazole hydrochloride
- 14716-59-7
- ISOXAZOLE, 5-(1-(DIMETHYLAMINO)ETHYL)-3-PHENYL-, HYDROCHLORIDE
-
- Inchi： 1S/C13H16N2O.ClH/c1-10(15(2)3)13-9-12(14-16-13)11-7-5-4-6-8-11;/h4-10H,1-3H3;1H
- InChI Key： NFQBUDFQIYPMLR-UHFFFAOYSA-N
- SMILES： [Cl-].O1C(=CC(C2C=CC=CC=2)=N1)C(C)[NH+](C)C
Computed Properties
- Exact Mass: 234.97
- Monoisotopic Mass: 252.1029409g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 214
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 30.5?2
Experimental Properties
- PSA: 31.93
5-Isoxazolemethanamine,N,N,a-trimethyl-3-phenyl-,hydrochloride (1:1) Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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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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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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