4-(Trifluoromethoxy)-1H-Indole-2-Carboxylic Acid - CAS 926208-37-9
Catalog: |
BB056971 |
Product Name: |
4-(Trifluoromethoxy)-1H-Indole-2-Carboxylic Acid |
CAS: |
926208-37-9 |
Synonyms: |
4-Trifluoromethoxy-1H-indole-2-carboxylic Acid |
IUPAC Name: | 4-(trifluoromethoxy)-1H-indole-2-carboxylic acid |
Description: | 4-(Trifluoromethoxy)-1H-Indole-2-Carboxylic Acid is a useful reagent in the preparation of pyrimidone indoline amide PI3Kβ inhibitors for treatment of phosphatase and tensin homolog (PTEN)-deficient cancers. |
Molecular Weight: | 245.15 |
Molecular Formula: | C10H6NO3F3 |
Canonical SMILES: | C1=CC2=C(C=C(N2)C(=O)O)C(=C1)OC(F)(F)F |
InChI: | InChI=1S/C10H6F3NO3/c11-10(12,13)17-8-3-1-2-6-5(8)4-7(14-6)9(15)16/h1-4,14H,(H,15,16) |
InChI Key: | NXLKLROWBALFPC-UHFFFAOYSA-N |
References: | Certal, V., et al. J. Med. Chem., 57, 903 (2014). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 308 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 245.02997754 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 245.02997754 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 62.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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