N-Carboxylate Melatonin Ethyl Ester - CAS 519186-54-0
Catalog: |
BB070563 |
Product Name: |
N-Carboxylate Melatonin Ethyl Ester |
CAS: |
519186-54-0 |
Synonyms: |
3-[2-(Acetylamino)ethyl]-5-methoxy-1H-indole-1-carboxylic Acid Ethyl Ester |
IUPAC Name: | ethyl 3-(2-acetamidoethyl)-5-methoxyindole-1-carboxylate |
Description: | Used in the preparation of 6-hydroxymelatonin (H944625), a human metabolite of melatonin (M215000). |
Molecular Weight: | 304.34 |
Molecular Formula: | C16H20N2O4 |
Canonical SMILES: | CCOC(=O)N1C=C(C2=C1C=CC(=C2)OC)CCNC(=O)C |
InChI: | InChI=1S/C16H20N2O4/c1-4-22-16(20)18-10-12(7-8-17-11(2)19)14-9-13(21-3)5-6-15(14)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,19) |
InChI Key: | BBGYDVCSRYZANP-UHFFFAOYSA-N |
Melting Point: | 105-106°C |
Solubility: | Chloroform (Slightly), Methanol (Slightly) |
Appearance: | Pale Yellow Solid |
Storage: | -20°C |
References: | Karam, O. et al. Tetrahedron Lett. 44, 1511 (2003). |
Complexity: | 402 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 304.14230712 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 304.14230712 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 69.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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