| CAS Number | 133662-26-7 |
| Catalog Number | AG007264(AGN-PC-002ZI6) |
| Chemical Name | 5-methyl-2-(1H-pyrrol-1-yl)benzoic acid |
| IUPAC Name | 5-methyl-2-pyrrol-1-ylbenzoic acid |
| InChI | InChI=1S/C12H11NO2/c1-9-4-5-11(10(8-9)12(14)15)13-6-2-3-7-13/h2-8H,1H3,(H,14,15) |
| InChI Key | PMZGNXKGGKAPIC-UHFFFAOYSA-N |
| MDL Number | MFCD11127760 |
| Molecular Formula | C12H11NO2 |
| Molecular Weight | 201.2212 |
| SMILES | CC1=CC(C(O)=O)=C(N2C=CC=C2)C=C1 |
| Synonyms | 5-methyl-2-(1H-pyrrol-1-yl)benzoic acid,
133662-26-7,
Benzoic acid, 5-methyl-2-(1H-pyrrol-1-yl)-,
5-methyl-2-pyrrol-1-ylbenzoic acid,
ACMC-20mv1a,
AC1Q2HQU,
SCHEMBL8875346,
CTK0F4667,
DTXSID50565316,
PMZGNXKGGKAPIC-UHFFFAOYSA-N,
ZINC19807117,
AKOS000202617,
MCULE-5476345190,
NE52867,
EN300-61399,
Z1259155870,
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| Complexity | 236 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 201.225g/mol |
| Monoisotopic Mass | 201.079g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number