2-Butylimidazole-4,5-dicarboxylic Acid - CAS 71998-99-7
Catalog: |
BB071152 |
Product Name: |
2-Butylimidazole-4,5-dicarboxylic Acid |
CAS: |
71998-99-7 |
Synonyms: |
2-Butyl-1H-imidazole-4,5-dicarboxylic acid; 2-n-butylimidazole-4,5-dicarboxylic acid |
IUPAC Name: | 2-butyl-1H-imidazole-4,5-dicarboxylic acid |
Molecular Weight: | 212.2 |
Molecular Formula: | C9H12N2O4 |
Canonical SMILES: | CCCCC1=NC(=C(N1)C(=O)O)C(=O)O |
InChI: | InChI=1S/C9H12N2O4/c1-2-3-4-5-10-6(8(12)13)7(11-5)9(14)15/h2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15) |
InChI Key: | UFVLIGITZXQUON-UHFFFAOYSA-N |
Complexity: | 257 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 212.07970687 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 212.07970687 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 103Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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