1-Isopropyl-1H-pyrazole-4,5-dicarboxylic acid - CAS 52942-85-5
Catalog: |
BB051225 |
Product Name: |
1-Isopropyl-1H-pyrazole-4,5-dicarboxylic acid |
CAS: |
52942-85-5 |
Synonyms: |
1H-Pyrazole-4,5-dicarboxylic acid, 1-(1-methylethyl)-; 1-(1-Methylethyl)-1H-pyrazole-4,5-dicarboxylic acid |
IUPAC Name: | 2-propan-2-ylpyrazole-3,4-dicarboxylic acid |
Molecular Weight: | 198.18 |
Molecular Formula: | C8H10N2O4 |
Canonical SMILES: | CC(C)N1C(=C(C=N1)C(=O)O)C(=O)O |
InChI: | InChI=1S/C8H10N2O4/c1-4(2)10-6(8(13)14)5(3-9-10)7(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14) |
InChI Key: | TUXSVPSVYJJJHD-UHFFFAOYSA-N |
Boiling Point: | 411.2±30.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.45±0.1 g/cm3 (Predicted) |
Complexity: | 254 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 198.0640568 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 198.0640568 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 92.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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