| CAS Number | 72901-16-7 |
| Catalog Number | AG005ZOI(AGN-PC-00MQ3Y) |
| Chemical Name | 4-((4-Hydroxyphenyl)(pyridin-2-yl)methyl)phenyl acetate |
| IUPAC Name | [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate |
| InChI | InChI=1S/C20H17NO3/c1-14(22)24-18-11-7-16(8-12-18)20(19-4-2-3-13-21-19)15-5-9-17(23)10-6-15/h2-13,20,23H,1H3 |
| InChI Key | IGNJZSFTZVUILA-UHFFFAOYSA-N |
| MDL Number | MFCD27966914 |
| Molecular Formula | C20H17NO3 |
| Molecular Weight | 319.3539 |
| SMILES | C(C)(=O)OC1=CC=C(C=C1)C(C1=NC=CC=C1)C1=CC=C(C=C1)O |
| Synonyms | Bisacodyl Impurity C,
72901-16-7,
[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate,
Phenol, 4-((4-(acetyloxy)phenyl)-2-pyridinylmethyl)-,
Phenol, 4-[[4-(acetyloxy)phenyl]-2-pyridinylmethyl]-,
Monoacetyl bisacodyl,
Bisacodyl impurity C [EP],
Bisacodyl related compound C,
(+/-)-Monoacetyl bisacodyl,
Bisacodyl related compound C [USP],
SCHEMBL2021127,
CTK2G2064,
4-[(RS)-(4-Hydroxyphenyl)-(pyridin-2-yl)methyl]phenyl Acetate,
deacetylbisacodyl,
UNII-K64Y0Z4A16,
K64Y0Z4A16,
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| Complexity | 398 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 319.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 319.36g/mol |
| Monoisotopic Mass | 319.121g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 59.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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