| CAS Number | 1185255-09-7 |
| Catalog Number | AG01CCDK(AGN-PC-0WH5LT) |
| Chemical Name | (E)-2-(2-((6-(2-Cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylic Acid(R234886) |
| IUPAC Name | (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid |
| InChI | InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+ |
| InChI Key | IKCXDZCEWZARFL-FOWTUZBSSA-N |
| MDL Number | MFCD22989422 |
| Molecular Formula | C21H15N3O5 |
| Molecular Weight | 389.3609 |
| SMILES | COC=C(C(=O)O)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2 |
| Synonyms | azoxystrobin acid,
1185255-09-7,
Azoxystrobin (free acid),
SCHEMBL435486,
CHEBI:83496,
BBL103990,
STL557800,
AKOS032958225,
R-234886,
Azoxystrobin (free acid) 10 microg/mL in Acetonitrile,
(2E)-{2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl}-3-methoxyacrylate,
(2E)-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoic acid,
(2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoic acid,
(E)-2-[2-[6-(2-Cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoic acid,
(E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid,
|
| Complexity | 631 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 389.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 389.367g/mol |
| Monoisotopic Mass | 389.101g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number