| CAS Number | 2055840-75-8 |
| Catalog Number | AG002A76(AGN-PC-0WNGSJ) |
| Chemical Name | (1S,2S)-Rel-2-(4-ethoxy-3-fluorophenyl)cyclopropane-1-carboxylic acid |
| IUPAC Name | (1S,2S)-2-(4-ethoxy-3-fluorophenyl)cyclopropane-1-carboxylic acid |
| InChI | InChI=1S/C12H13FO3/c1-2-16-11-4-3-7(5-10(11)13)8-6-9(8)12(14)15/h3-5,8-9H,2,6H2,1H3,(H,14,15)/t8-,9+/m1/s1 |
| InChI Key | OKKIOWQOTCYRRS-BDAKNGLRSA-N |
| MDL Number | MFCD30531386 |
| Molecular Formula | C12H13FO3 |
| Molecular Weight | 224.2282 |
| SMILES | CCOc1ccc([C@H]2C[C@@H]2C(=O)O)cc1F |
| Synonyms | (1S,2S)-rel-2-(4-ethoxy-3-fluorophenyl)cyclopropane-1-carboxylic acid,
2055840-75-8,
MFCD30531386,
ZINC82539785,
AKOS030627738,
AS-53389,
CS-0053573,
na,
|
| Complexity | 269 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 224.231g/mol |
| Monoisotopic Mass | 224.085g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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