| CAS Number | 944892-35-7 |
| Catalog Number | AG01C03F |
| Chemical Name | 2-[4-(2-formyl-1H-pyrrol-1-yl)phenyl]acetic acid |
| IUPAC Name | 2-[4-(2-formylpyrrol-1-yl)phenyl]acetic acid |
| InChI | InChI=1S/C13H11NO3/c15-9-12-2-1-7-14(12)11-5-3-10(4-6-11)8-13(16)17/h1-7,9H,8H2,(H,16,17) |
| InChI Key | IGUXUVNKBKOREZ-UHFFFAOYSA-N |
| MDL Number | MFCD09755786 |
| Molecular Formula | C13H11NO3 |
| Molecular Weight | 229.2313 |
| SMILES | OC(CC1=CC=C(N2C(C=O)=CC=C2)C=C1)=O |
| Synonyms | 2-[4-(2-formyl-1H-pyrrol-1-yl)phenyl]acetic acid,
944892-35-7,
ZINC8701947,
STK863100,
AKOS005607792,
[4-(2-formyl-1H-pyrrol-1-yl)phenyl]acetic acid,
2-(4-(2-formyl-1h-pyrrol-1-yl)phenyl)acetic acid,
|
| Complexity | 284 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.235g/mol |
| Monoisotopic Mass | 229.074g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 59.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
Lot Number