4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid - CAS 60875-16-3
Catalog: |
BB030846 |
Product Name: |
4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid |
CAS: |
60875-16-3 |
Synonyms: |
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid |
IUPAC Name: | 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid |
Description: | 1-(4-Carboxyphenyl)-3-methyl-5-pyrazolone can be used to modulate p300/cbp activity. |
Molecular Weight: | 218.21 |
Molecular Formula: | C11H10N2O3 |
Canonical SMILES: | CC1=NN(C(=O)C1)C2=CC=C(C=C2)C(=O)O |
InChI: | InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16) |
InChI Key: | CUGBBQWDGCXWNB-UHFFFAOYSA-N |
Boiling Point: | 477.6 °C at 760 mmHg |
Melting Point: | 284-288 °C |
Purity: | 95 % |
Density: | 1.37 g/cm3 |
Appearance: | Yellow to orange to tan powder or crystals |
MDL: | MFCD00003135 |
LogP: | 0.99800 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CA-3075734-A1 | Xpa inhibitor compounds and their use | 20170919 |
WO-2019060260-A1 | XPA INHIBITOR COMPOUNDS AND THEIR USE | 20170919 |
EP-3684354-A1 | Xpa inhibitor compounds and their use | 20170919 |
US-2020222367-A1 | Xpa inhibitor compounds and their use | 20170919 |
EP-3666270-A1 | Drug containing pyrazolone derivative | 20170808 |
Complexity: | 343 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 218.06914219 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 218.06914219 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 70 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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