Ethyl N-Methyl-b-alaninate - CAS 2213-08-3
Catalog: |
BB056059 |
Product Name: |
Ethyl N-Methyl-b-alaninate |
CAS: |
2213-08-3 |
Synonyms: |
3-(Methylamino)propanoic Acid Ethyl Ester; 3-(Methylamino)propionic Acid Ethyl Ester; Ethyl 3-(Methylamino)propanoate; Ethyl 3-(Methylamino)propionate; Ethyl N-Methyl-β-alaninate; Ethyl β-(Methylamino)propionate; N-Methyl-β-alanine Ethyl Ester; N-[2-(Ethoxycarbonyl)ethyl]-N-methylamine |
IUPAC Name: | ethyl 3-(methylamino)propanoate |
Description: | Ethyl N-Methyl-beta-alaninate is an intermediate in the synthesis of Tolafentrine (T531000), which is a dual-selective phosphodiesterase 3/4 inhibitor used in chronic experimental pulmonary hypertension. |
Molecular Weight: | 131.17 |
Molecular Formula: | C6H13NO2 |
Canonical SMILES: | CCOC(=O)CCNC |
InChI: | InChI=1S/C6H13NO2/c1-3-9-6(8)4-5-7-2/h7H,3-5H2,1-2H3 |
InChI Key: | XVIJMHJTEHBUJI-UHFFFAOYSA-N |
Solubility: | Chloroform (Sparingly), Ethyl Acetate (Slightly) |
Appearance: | Colourless Oil |
Storage: | 4°C |
References: | Huxtable, R., et al. Pharmacol. Ther., 47, 371 (1990),. |
Complexity: | 83.1 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 131.094628657 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 131.094628657 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 38.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0 |
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