(4R)-Methyl 2-Hydroxy-4-phenylchroman-6-carboxylate - CAS 380636-46-4
Catalog: |
BB056497 |
Product Name: |
(4R)-Methyl 2-Hydroxy-4-phenylchroman-6-carboxylate |
CAS: |
380636-46-4 |
Synonyms: |
(4R)-3,4-Dihydro-2-hydroxy-4-phenyl-2H-1-benzopyran-6-carboxylic Acid Methyl Ester; (4R)-2-Hydroxy-4-phenyl-6-methoxycarbonyl-2,3-dihydrobenzopyran |
IUPAC Name: | methyl (4R)-2-hydroxy-4-phenyl-3,4-dihydro-2H-chromene-6-carboxylate |
Description: | (4R)-Methyl 2-Hydroxy-4-phenylchroman-6-carboxylate is an intermediate in the synthesis of (R)-5-Hydroxymethyl Tolterodine Formate (H949480), a metabolite of Tolterodine (T535800), a muscarinic receptor antagonist used in the treatment of urinary incontinence. |
Molecular Weight: | 284.31 |
Molecular Formula: | C17H16O4 |
Canonical SMILES: | COC(=O)C1=CC2=C(C=C1)OC(CC2C3=CC=CC=C3)O |
InChI: | InChI=1S/C17H16O4/c1-20-17(19)12-7-8-15-14(9-12)13(10-16(18)21-15)11-5-3-2-4-6-11/h2-9,13,16,18H,10H2,1H3/t13-,16?/m1/s1 |
InChI Key: | OBYXSRDDEDGPLK-JBZHPUCOSA-N |
References: | Palmer, L., et al. J. Pharm. Biomed. Anal., 16, 155 (1997); Hills, C., et al. Drugs, 55, 813 (1998); Wefer, J., et al. World J. Urol., 19, 312 (2001). |
Complexity: | 364 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 284.10485899 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 284.10485899 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.8Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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