| CAS Number | 159783-28-5 |
| Catalog Number | AG00HYKB(AGN-PC-037AUL) |
| Chemical Name | 3-(Cyclopropylmethoxy)-4-methoxybenzoic acid |
| IUPAC Name | 3-(cyclopropylmethoxy)-4-methoxybenzoic acid |
| InChI | InChI=1S/C12H14O4/c1-15-10-5-4-9(12(13)14)6-11(10)16-7-8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,13,14) |
| InChI Key | BRBRVEQKAPLESP-UHFFFAOYSA-N |
| MDL Number | MFCD12138842 |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.2372 |
| SMILES | O(CC1CC1)c1c(OC)ccc(c1)C(=O)O |
| Synonyms | 3-(Cyclopropylmethoxy)-4-methoxybenzoic acid,
159783-28-5,
SCHEMBL1031663,
MFCD12138842,
ZINC36765389,
AKOS009592198,
3-cyclopropylmethoxy-4-methoxybenzoic acid,
CS-0035948,
Benzoic acid, 3-(cyclopropylmethoxy)-4-methoxy-,
A1-03884,
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| Complexity | 249 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.24g/mol |
| Monoisotopic Mass | 222.089g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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