4-Methyl-1H-pyrrole-3-carboxylic acid - CAS 64276-66-0
Catalog: |
BB059505 |
Product Name: |
4-Methyl-1H-pyrrole-3-carboxylic acid |
CAS: |
64276-66-0 |
Synonyms: |
4-Methylpyrrole-3-carboxylic acid, ; 3-Methyl-4-pyrrolylcarboxylic Acid; 3-Methylpyrrole-4-carboxylic Acid; 4-Methyl-3-pyrrolecarboxylic Acid; NSC 120446 |
IUPAC Name: | 4-methyl-1H-pyrrole-3-carboxylic acid |
Description: | β,β-disubstituted pyrrole used as a fluorescent biosensor as well as building blocks in the preparation of pharmecuetical compounds. |
Molecular Weight: | 125.13 |
Molecular Formula: | C6H7NO2 |
Canonical SMILES: | CC1=CNC=C1C(=O)O |
InChI: | InChI=1S/C6H7NO2/c1-4-2-7-3-5(4)6(8)9/h2-3,7H,1H3,(H,8,9) |
InChI Key: | FXPOCCDGHHTZAO-UHFFFAOYSA-N |
References: | Guimaraes, J.C. et al. Mat. Sci. Eng. C: Mat. Biol. Appl., 28, 1076 (2008). |
Complexity: | 124 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 125.047678466 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 125.047678466 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 53.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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