2-Methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid - CAS 303148-48-3
Catalog: |
BB053415 |
Product Name: |
2-Methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid |
CAS: |
303148-48-3 |
Synonyms: |
2-methyl-2-(1,2,4-triazolyl)propanoic acid; 1H-1,2,4-Triazole-1-acetic acid, α,α-dimethyl- |
IUPAC Name: | 2-methyl-2-(1,2,4-triazol-1-yl)propanoic acid |
Molecular Weight: | 155.15 |
Molecular Formula: | C6H9N3O2 |
Canonical SMILES: | CC(C)(C(=O)O)N1C=NC=N1 |
InChI: | InChI=1S/C6H9N3O2/c1-6(2,5(10)11)9-4-7-3-8-9/h3-4H,1-2H3,(H,10,11) |
InChI Key: | XCYWDFDMXREMCT-UHFFFAOYSA-N |
Boiling Point: | 343.5±44.0°C (Predicted) |
Melting Point: | 147-150°C |
Purity: | ≥95% |
Density: | 1.30±0.1 g/cm3 (Predicted) |
Complexity: | 169 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 155.069476538 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 155.069476538 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 68 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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