ethyl 2-(3-amino-2-hydroxypyridin-4-yl)acetate

• ChemBase ID: 815592
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: O(C(=O)Cc1c(c(ncc1)O)N)CC
• Canonical SMILES: CCOC(=O)Cc1ccnc(c1N)O
• InChI: InChI=1S/C9H12N2O3/c1-2-14-7(12)5-6-3-4-11-9(13)8(6)10/h3-4H,2,5,10H2,1H3,(H,11,13)
• InChIKey: KNFZLWHXARONHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-amino-2-hydroxypyridin-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-amino-2-hydroxypyridin-4-yl)acetate
• Synonyms: ethyl 2-(3-amino-2-hydroxypyridin-4-yl)acetate

Database IDs

• CAS Number: 1196154-99-0

CALCULATED PROPERTIES

• Acid pKa: 12.13632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35730112
• LogD (pH = 7.4): 0.35797337
• Log P: 0.35798994
• Molar Refractivity: 51.7212 cm^3
• Polarizability: 19.36041 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%