α-methyl- α-phenyl-2-pyridinemethanol 1-Oxide - CAS 100393-43-9
Catalog: |
BB059413 |
Product Name: |
α-methyl- α-phenyl-2-pyridinemethanol 1-Oxide |
CAS: |
100393-43-9 |
Synonyms: |
1-(1-oxidopyridin-1-ium-2-yl)-1-phenylethanol; 2-(1-Hydroxy-1-phenylethyl)pyridine 1-oxide; alpha-methyl-alpha-phenyl-2-pyridinemethanol 1-Oxide; (1RS)-1-Phenyl-1-(pyridin-2-yl)ethanol N-Oxide |
IUPAC Name: | 1-(1-oxidopyridin-1-ium-2-yl)-1-phenylethanol |
Description: | α-methyl- α-phenyl-2-pyridinemethanol 1-Oxide is an intermediate used to prepare Doxylamine N'-Oxide, an impurity of Doxylamine (succinate salt, D562000), which is an H1 Histamine receptor antagonist. |
Molecular Weight: | 215.25 |
Molecular Formula: | C13H13NO2 |
Canonical SMILES: | CC(C1=CC=CC=C1)(C2=CC=CC=[N+]2[O-])O |
InChI: | InChI=1S/C13H13NO2/c1-13(15,11-7-3-2-4-8-11)12-9-5-6-10-14(12)16/h2-10,15H,1H3 |
InChI Key: | PNDSFSTXHFPKNJ-UHFFFAOYSA-N |
References: | Sjoqvist, F., et al. Clin. Pharmacol. Ther., 8, 48 (1967), Eccles, R., et al. J. Pharm. Pharmacol., 47, 990 (1995). |
Complexity: | 228 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 215.094628657 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 215.094628657 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 45.7Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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