5-Methoxy-2-methyl-3-indoleacetic acid - CAS 2882-15-7
Catalog: |
BB046659 |
Product Name: |
5-Methoxy-2-methyl-3-indoleacetic acid |
CAS: |
2882-15-7 |
Synonyms: |
N-Deschlorobenzoyl Indomethacin; 5-Methoxy-2-methyl-1H-indole-3-acetic Acid; 2-Methyl-5-methoxy-3-indolylacetic Acid; De(chlorobenzoyl)indomethacin; N-Des(4-chlorobenzoyl)indomethacin; NSC 97026; DBI; Indomethacin EP Impurity B |
IUPAC Name: | 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid |
Description: | It is a metabolite of Indomethacin. |
Molecular Weight: | 219.24 |
Molecular Formula: | C12H13NO3 |
Canonical SMILES: | CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)O |
InChI: | InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15) |
InChI Key: | TXWGINUZLBAKDF-UHFFFAOYSA-N |
Boiling Point: | 450.2 °C at 760 mmHg |
Melting Point: | 152-158 °C |
Purity: | ≥ 97 % |
Density: | 1.292 g/cm3 |
Solubility: | Soluble in DMSO (Slightly), Methanol (Slightly) |
Appearance: | Pale yellow to dark brown solid |
Complexity: | 269 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 219.08954328 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 219.08954328 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 62.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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