| CAS Number | 40611-76-5 |
| Catalog Number | AG00CLB1(AGN-PC-0L0OTD) |
| Chemical Name | 1H-Pyrrole-3-carboxylic acid, 5-Methyl-, Methyl ester |
| IUPAC Name | methyl 5-methyl-1H-pyrrole-3-carboxylate |
| InChI | InChI=1S/C7H9NO2/c1-5-3-6(4-8-5)7(9)10-2/h3-4,8H,1-2H3 |
| InChI Key | RGLRQDCBEOTJOG-UHFFFAOYSA-N |
| MDL Number | MFCD00968364 |
| Molecular Formula | C7H9NO2 |
| Molecular Weight | 139.1519 |
| SMILES | CC1=CC(=CN1)C(=O)OC |
| Synonyms | Methyl 5-methyl-1H-pyrrole-3-carboxylate,
40611-76-5,
5-Methyl-1H-pyrrole-3-carboxylic acid methyl ester,
1H-Pyrrole-3-carboxylic acid, 5-methyl-, methyl ester,
AC1MYFOB,
SCHEMBL77311,
RGLRQDCBEOTJOG-UHFFFAOYSA-N,
ZINC5378939,
AKOS006352507,
DA-17763,
FT-0766166,
Z-9232,
F9994-5219,
CID3831101,
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| Complexity | 136 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 139.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 139.154g/mol |
| Monoisotopic Mass | 139.063g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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