ethyl 3-amino-5-cyano-2-methylpyridine-4-carboxylate

• ChemBase ID: 813252
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1c(c(c(c(c1)C#N)C(=O)OCC)N)C
• Canonical SMILES: CCOC(=O)c1c(C#N)cnc(c1N)C
• InChI: InChI=1S/C10H11N3O2/c1-3-15-10(14)8-7(4-11)5-13-6(2)9(8)12/h5H,3,12H2,1-2H3
• InChIKey: CLHAWZNBPKODNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-cyano-2-methylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-cyano-2-methylpyridine-4-carboxylate
• Synonyms: ETHYL 3-AMINO-5-CYANO-2-METHYLPYRIDINE-4-CARBOXYLATE

Database IDs

• CAS Number: 90840-50-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9243905
• LogD (pH = 7.4): 0.9243986
• Log P: 0.9243987
• Molar Refractivity: 55.6885 cm^3
• Polarizability: 20.473171 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%