| Identification | Back Directory | [Name]
3-Ethynyl-4-methyl-benzoic acid | [CAS]
1001203-03-7 | [Synonyms]
Ponatinib Impurity 8
3-Ethynyl-4-methyl-benzoic acid
Benzoic acid, 3-ethynyl-4-methyl- | [Molecular Formula]
C10H8O2 | [MDL Number]
MFCD20646092 | [MOL File]
1001203-03-7.mol | [Molecular Weight]
160.17 |
| Chemical Properties | Back Directory | [Boiling point ]
323.5±35.0 °C(Predicted) | [density ]
1.19±0.1 g/cm3(Predicted) | [pka]
4.16±0.10(Predicted) | [InChI]
InChI=1S/C10H8O2/c1-3-8-6-9(10(11)12)5-4-7(8)2/h1,4-6H,2H3,(H,11,12) | [InChIKey]
FXLGXUBFIWFPJA-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC=C(C)C(C#C)=C1 |
| Hazard Information | Back Directory | [Synthesis]
3-ethynyl-4-methylbenzoic acid was obtained from 3-iodo-4-methylbenzoate via Sonogashira reaction followed by hydrolysis[1].
 | [References]
[1] Mallesh Pandrala, & Sanjay V. Malhotra*, (2022). Designing Novel BCR-ABL Inhibitors for Chronic Myeloid Leukemia with Improved Cardiac Safety. Journal of Medicinal Chemistry, 65 16, 10898–10919. https://doi.org/10.1021/acs.jmedchem.1c01853 |
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