1-Methyl-3-propyl-5-pyrazolecarboxylic Acid - CAS 139755-99-0
Catalog: |
BB008981 |
Product Name: |
1-Methyl-3-propyl-5-pyrazolecarboxylic Acid |
CAS: |
139755-99-0 |
Synonyms: |
2-methyl-5-propyl-3-pyrazolecarboxylic acid; 2-methyl-5-propylpyrazole-3-carboxylic acid |
IUPAC Name: | 2-methyl-5-propylpyrazole-3-carboxylic acid |
Description: | Intermediate in the production of Sildenafil and respective analogs. |
Molecular Weight: | 168.19 |
Molecular Formula: | C8H12N2O2 |
Canonical SMILES: | CCCC1=NN(C(=C1)C(=O)O)C |
InChI: | InChI=1S/C8H12N2O2/c1-3-4-6-5-7(8(11)12)10(2)9-6/h5H,3-4H2,1-2H3,(H,11,12) |
InChI Key: | KOABFSONXOOIIH-UHFFFAOYSA-N |
Boiling Point: | 330.3 °C at 760 mmHg |
Flash Point: | 153.5°C |
Density: | 1.19 g/cm3 |
Appearance: | Brown solid |
MDL: | MFCD02169703 |
LogP: | 1.07080 |
Vapor Pressure: | 6.74E-05mmHg at 25°C |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-109776421-A | A kind of novel synthesis and gained silaenafil intermediate of silaenafil intermediate | 20190307 |
KR-20200022710-A | Novel pyrrolidine or piperidine derivatives having activity for T-type calcium channel | 20180823 |
KR-102183666-B1 | Novel pyrrolidine or piperidine derivatives having activity for T-type calcium channel | 20180823 |
EP-3831811-A1 | Heterocyclic compound | 20180731 |
CN-109721538-A | A kind of novel synthesis of 1- methyl -3- propylpyrazol -5- carboxylic acid | 20171028 |
PMID | Publication Date | Title | Journal |
15789547 | 20050101 | A facile and improved synthesis of sildenafil (Viagra) analogs through solid support microwave irradiation possessing tyrosinase inhibitory potential, their conformational analysis and molecular dynamics simulation studies | Molecular diversity |
Complexity: | 172 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.089877630 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.089877630 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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