1-(Butan-2-yl)-1H-pyrazole-5-carboxylic acid - CAS 1006451-49-5
Catalog: |
BB048350 |
Product Name: |
1-(Butan-2-yl)-1H-pyrazole-5-carboxylic acid |
CAS: |
1006451-49-5 |
Synonyms: |
1-(sec-Butyl)-1H-pyrazole-5-carboxylic acid; 1-(methylpropyl)pyrazole-5-carboxylic acid; 1H-Pyrazole-5-carboxylic acid, 1-(1-methylpropyl)- |
IUPAC Name: | 2-butan-2-ylpyrazole-3-carboxylic acid |
Description: | 1-(Butan-2-yl)-1H-pyrazole-5-carboxylic acid (CAS# 1006451-49-5 ) is a useful research chemical. |
Molecular Weight: | 168.19 |
Molecular Formula: | C8H12N2O2 |
Canonical SMILES: | CCC(C)N1C(=CC=N1)C(=O)O |
InChI: | InChI=1S/C8H12N2O2/c1-3-6(2)10-7(8(11)12)4-5-9-10/h4-6H,3H2,1-2H3,(H,11,12) |
InChI Key: | KCQPLWZBEBFRJF-UHFFFAOYSA-N |
Boiling Point: | 308.9±15.0 °C at 760 mmHg |
Purity: | ≥ 95 % |
Density: | 1.2±0.1 g/cm3 |
Complexity: | 172 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.08987763 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.08987763 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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