ethyl 2-amino-2-(pyridin-2-yl)acetate

• ChemBase ID: 812354
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(C(=O)OCC)(c1ncccc1)N
• Canonical SMILES: CCOC(=O)C(c1ccccn1)N
• InChI: InChI=1S/C9H12N2O2/c1-2-13-9(12)8(10)7-5-3-4-6-11-7/h3-6,8H,2,10H2,1H3
• InChIKey: NAEPNWOYOBQMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55243-15-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.025305945
• LogD (pH = 7.4): 0.44871545
• Log P: 0.45983377
• Molar Refractivity: 47.3501 cm^3
• Polarizability: 19.087559 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%