methyl 2-(3-aminopyridin-4-yl)acetate

• ChemBase ID: 815642
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: O(C(=O)Cc1c(cncc1)N)C
• Canonical SMILES: COC(=O)Cc1ccncc1N
• InChI: InChI=1S/C8H10N2O2/c1-12-8(11)4-6-2-3-10-5-7(6)9/h2-3,5H,4,9H2,1H3
• InChIKey: OOWOCHPILFUGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-aminopyridin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(3-aminopyridin-4-yl)acetate
• Synonyms: methyl 2-(3-aminopyridin-4-yl)acetate

Database IDs

• CAS Number: 787483-88-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59514993
• LogD (pH = 7.4): -0.29597768
• Log P: -0.28971022
• Molar Refractivity: 44.6782 cm^3
• Polarizability: 16.878147 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%