2-(5-Chloro-1H-indol-2-yl)acetic Acid - CAS 720000-48-6
Catalog: |
BB070337 |
Product Name: |
2-(5-Chloro-1H-indol-2-yl)acetic Acid |
CAS: |
720000-48-6 |
Synonyms: |
5-Chloro-1H-indole-2-acetic Acid |
IUPAC Name: | 2-(5-chloro-1H-indol-2-yl)acetic acid |
Description: | 2-(5-Chloro-1H-indol-2-yl)acetic Acid is used as a reactant in the synthesis of inhibitors of β-Catenin/T-Cell factor protein-protein interactions. |
Molecular Weight: | 209.63 |
Molecular Formula: | C10H8ClNO2 |
Canonical SMILES: | C1=CC2=C(C=C1Cl)C=C(N2)CC(=O)O |
InChI: | InChI=1S/C10H8ClNO2/c11-7-1-2-9-6(3-7)4-8(12-9)5-10(13)14/h1-4,12H,5H2,(H,13,14) |
InChI Key: | AKEXCWHQCBKPQG-UHFFFAOYSA-N |
References: | Huang, Zheng, et al. ACS Chem. Bio., 9(1), 193-201 (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 |
Complexity: | 234 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 209.0243562 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 209.0243562 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 53.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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