Methyl α-1-Cyclopenten-1-yl-α-hydroxybenzeneacetate - CAS 93101-54-3
Catalog: |
BB060260 |
Product Name: |
Methyl α-1-Cyclopenten-1-yl-α-hydroxybenzeneacetate |
CAS: |
93101-54-3 |
Synonyms: |
Methyl 2-(Cyclopent-1-en-1-yl)-2-hydroxy-2-phenylacetate |
IUPAC Name: | methyl 2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate |
Description: | Methyl α-1-Cyclopenten-1-yl-α-hydroxybenzeneacetate is used in the synthesis of 3- quinine ester quaternary amine salts used in the preparation of medical formulations for treating and relieving asthma, chronic bronchitis and other chronic obstructive airway diseases. |
Molecular Weight: | 232.27 |
Molecular Formula: | C14H16O3 |
Canonical SMILES: | COC(=O)C(C1=CCCC1)(C2=CC=CC=C2)O |
InChI: | InChI=1S/C14H16O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-9,16H,5-6,10H2,1H3 |
InChI Key: | AUUAWTFNDUYFNB-UHFFFAOYSA-N |
References: | Liu, Y., et al. J. Chem. Crystallogr., 38, 491 (2008); Li, J., et al. From Faming Zhuanli Shenqing (2009), CN 101597285 A 20091209. |
Complexity: | 315 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 232.109944368 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 232.109944368 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 46.5Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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