| CAS Number | 109578-39-4 |
| Catalog Number | AG01EIQM |
| Chemical Name | methyl 4-benzyl-1H-pyrrole-3-carboxylate |
| IUPAC Name | methyl 4-benzyl-1H-pyrrole-3-carboxylate |
| InChI | InChI=1S/C13H13NO2/c1-16-13(15)12-9-14-8-11(12)7-10-5-3-2-4-6-10/h2-6,8-9,14H,7H2,1H3 |
| InChI Key | YLYNQUULCLJVSW-UHFFFAOYSA-N |
| MDL Number | MFCD31438850 |
| Molecular Formula | C13H13NO2 |
| Molecular Weight | 215.2478 |
| SMILES | COC(C1C(CC2=CC=CC=C2)=CNC=1)=O |
| Synonyms | SCHEMBL4532434,
AKOS034082549,
methyl 4-benzyl-1H-pyrrole-3-carboxylate,
4-Benzyl-1H-pyrrole-3-carboxylic acid methyl ester,
109578-39-4,
|
| Complexity | 236 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 215.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 215.252g/mol |
| Monoisotopic Mass | 215.095g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 42.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number