ethyl 2-amino-3-(pyridin-2-yl)propanoate

• ChemBase ID: 812372
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(C(Cc1ncccc1)N)OCC
• Canonical SMILES: CCOC(=O)C(Cc1ccccn1)N
• InChI: InChI=1S/C10H14N2O2/c1-2-14-10(13)9(11)7-8-5-3-4-6-12-8/h3-6,9H,2,7,11H2,1H3
• InChIKey: DMDWQEOYYRXMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-(pyridin-2-yl)propanoate
• IUPAC Traditional name: ethyl 2-amino-3-(pyridin-2-yl)propanoate
• Synonyms: 2-AMINO-3-PYRIDIN-2-YL-PROPIONIC ACID ETHYL ESTER

Database IDs

• CAS Number: 103394-76-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9216237
• LogD (pH = 7.4): 0.29540926
• Log P: 0.39246807
• Molar Refractivity: 51.8993 cm^3
• Polarizability: 20.92862 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%