trans-4-(2-Propynyl)cyclohexanecarboxylic Acid Methyl Ester - CAS 250682-81-6
Catalog: |
BB057998 |
Product Name: |
trans-4-(2-Propynyl)cyclohexanecarboxylic Acid Methyl Ester |
CAS: |
250682-81-6 |
Synonyms: |
trans-4-(2-Propyn-1-yl)-cyclohexanecarboxylic Acid Methyl Ester |
IUPAC Name: | methyl 4-prop-2-ynylcyclohexane-1-carboxylate |
Description: | Intermediate in the preparation of Apadenoson. |
Molecular Weight: | 180.24 |
Molecular Formula: | C11H16O2 |
Canonical SMILES: | COC(=O)C1CCC(CC1)CC#C |
InChI: | InChI=1S/C11H16O2/c1-3-4-9-5-7-10(8-6-9)11(12)13-2/h1,9-10H,4-8H2,2H3 |
InChI Key: | VFOQETNBTUILTQ-UHFFFAOYSA-N |
Solubility: | Dichloromethane, Methanol |
Appearance: | Colorless to Pale Yellow Oil |
Storage: | Refrigerator |
References: | Rieger, J., et al. J. Med. Chem., 44, 531 (2001). |
Complexity: | 216 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.115029749 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.115029749 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 26.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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