| CAS Number | 1266364-46-8 |
| Catalog Number | AG000T0J(AGN-PC-0WB5WV) |
| Chemical Name | 1H-Pyrrole-3-carboxylic acid, 1-(1,1-dimethylethyl)- |
| IUPAC Name | 1-tert-butylpyrrole-3-carboxylic acid |
| InChI | InChI=1S/C9H13NO2/c1-9(2,3)10-5-4-7(6-10)8(11)12/h4-6H,1-3H3,(H,11,12) |
| InChI Key | KGTRRTBGDRLPPF-UHFFFAOYSA-N |
| MDL Number | MFCD18412124 |
| Molecular Formula | C9H13NO2 |
| Molecular Weight | 167.2050 |
| SMILES | C(C)(C)(C)n1cc(cc1)C(=O)O |
| Synonyms | 1-tert-butyl-1H-pyrrole-3-carboxylic acid,
1266364-46-8,
1-(tert-Butyl)-1H-pyrrole-3-carboxylic acid,
SCHEMBL574267,
KGTRRTBGDRLPPF-UHFFFAOYSA-N,
ZX-CM009606,
FCH898627,
MFCD18447665,
ZINC59270607,
AKOS005138262,
FT-0712760,
Y-7939,
1H-Pyrrole-3-carboxylic acid, 1-(1,1-dimethylethyl)-,
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| Complexity | 184 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 167.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 167.208g/mol |
| Monoisotopic Mass | 167.095g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number