| CAS Number | 4868-31-9 |
| Catalog Number | AG00I8SW(AGN-PC-02VCOA) |
| Chemical Name | 4,5-Dimethyl-1H-pyrrole-2-carboxylic acid |
| IUPAC Name | 4,5-dimethyl-1H-pyrrole-2-carboxylic acid |
| InChI | InChI=1S/C7H9NO2/c1-4-3-6(7(9)10)8-5(4)2/h3,8H,1-2H3,(H,9,10) |
| InChI Key | IIFXXJKOBINVPH-UHFFFAOYSA-N |
| MDL Number | MFCD11557238 |
| Molecular Formula | C7H9NO2 |
| Molecular Weight | 139.1519 |
| SMILES | O=C(C1=CC(C)=C(C)N1)O |
| Synonyms | 4,5-Dimethyl-1H-pyrrole-2-carboxylic acid,
4868-31-9,
1H-Pyrrole-2-carboxylic acid, 4,5-dimethyl-,
SCHEMBL12777647,
MFCD11557238,
ZINC26506996,
AKOS006316529,
CS-W000758,
AS-48362,
2-carboxy-4,5-dimethyl-1H-pyrrol-3-ide,
|
| Complexity | 147 |
| 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 | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 139.154g/mol |
| Monoisotopic Mass | 139.063g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 53.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number