| CAS Number | 167482-99-7 |
| Catalog Number | AG001XEU(AGN-PC-0NL3Y5) |
| Chemical Name | Benzoic acid, 4-(di-1H-pyrrol-2-ylmethyl)-, methyl ester |
| IUPAC Name | methyl 4-[bis(1H-pyrrol-2-yl)methyl]benzoate |
| InChI | InChI=1S/C17H16N2O2/c1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15/h2-11,16,18-19H,1H3 |
| InChI Key | IMQPCUGJFLINEV-UHFFFAOYSA-N |
| MDL Number | MFCD08669613 |
| Molecular Formula | C17H16N2O2 |
| Molecular Weight | 280.3211 |
| SMILES | COC(=O)C1=CC=C(C=C1)C(C2=CC=CN2)C3=CC=CN3 |
| Synonyms | 167482-99-7,
5-(4-Carboxymethylphenyl)dipyrromethane (under argon),
Methyl 4-(Dipyrrol-2-yl)methylbenzoate,
SCHEMBL12328668,
CTK0E5415,
ZINC8700549,
RT-010082,
C-0021,
4-[Di(2-pyrrolyl)methyl]benzoic acid methyl ester,
J-010371,
Benzoic acid, 4-(di-1H-pyrrol-2-ylmethyl)-, methyl ester,
5-(4-CARBOXYMETHYLPHENYL)DIPYRROMETHANE,
Methyl 4-[bis(1H-pyrrol-2-yl)methyl]benzoate,
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| Complexity | 337 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 280.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 280.327g/mol |
| Monoisotopic Mass | 280.121g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 57.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number