5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid - CAS 253870-02-9
Catalog: |
BB018893 |
Product Name: |
5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid |
CAS: |
253870-02-9 |
Synonyms: |
1H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-; 2,4-Dimethyl-5-formyl-1H-pyrrole-3-carboxylic acid; 2,4-Dimethyl-5-formylpyrrole-3-carboxylic acid; 5-Formyl-2,4-dimethylpyrrole-3-carboxylic acid |
IUPAC Name: | 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid |
Description: | 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is an impurity of Sunitinib, which is an oral, small-molecule, multi-targeted receptor tyrosine kinase (RTK) inhibitor for the treatment of renal cell carcinoma (RCC) and imatinib-resistant gastrointestinal stromal tumor (GIST). |
Molecular Weight: | 167.16 |
Molecular Formula: | C8H9NO3 |
Canonical SMILES: | CC1=C(NC(=C1C(=O)O)C)C=O |
InChI: | InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12) |
InChI Key: | YCIHQDVIAISDPS-UHFFFAOYSA-N |
Boiling Point: | 374.9±42.0°C at 760 mmHg |
Melting Point: | 286°C (dec.) |
Purity: | ≥95% |
Density: | 1.342±0.06 g/cm3 |
Solubility: | Soluble in Aqueous Base (Slightly), DMSO (Slightly), Methanol (Slightly) |
Appearance: | Beige Solid |
Storage: | Store at -20°C |
LogP: | 1.14220 |
GHS Hazard Statement: | H302 (70%): 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-112535660-A | Three-level targeted pH sensitive type nano drug-loaded micelle and preparation method and application thereof | 20201210 |
CN-111978740-A | Solid-phase renewable silicone rubber and preparation method and application thereof | 20200821 |
CN-111233841-A | Sunitinib related substance and preparation method and application thereof | 20200317 |
US-2021170039-A1 | Dendrimer compositions and methods for drug delivery to the eye | 20191204 |
WO-2021113662-A2 | Dendrimer compositions and methods for drug delivery to the eye | 20191204 |
Complexity: | 205 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 167.058243149 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 167.058243149 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 70.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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