methyl 3-(3-amino-5-methoxypyridin-4-yl)prop-2-enoate

• ChemBase ID: 800434
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(OC)C=Cc1c(cncc1OC)N
• Canonical SMILES: COC(=O)C=Cc1c(N)cncc1OC
• InChI: InChI=1S/C10H12N2O3/c1-14-9-6-12-5-8(11)7(9)3-4-10(13)15-2/h3-6H,11H2,1-2H3
• InChIKey: FFKKGZUKXYPUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-amino-5-methoxypyridin-4-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(3-amino-5-methoxypyridin-4-yl)prop-2-enoate
• Synonyms: Methyl 3-(3-amino-5-methoxypyridin-4-yl)acrylate

Database IDs

• CAS Number: 1045858-57-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.038111784
• LogD (pH = 7.4): 0.30576453
• Log P: 0.311044
• Molar Refractivity: 56.8357 cm^3
• Polarizability: 21.080748 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%