6-amino-2-ethoxy-4-methylpyridine-3-carbonitrile

• ChemBase ID: 804742
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: n1c(c(c(cc1N)C)C#N)OCC
• Canonical SMILES: CCOc1nc(N)cc(c1C#N)C
• InChI: InChI=1S/C9H11N3O/c1-3-13-9-7(5-10)6(2)4-8(11)12-9/h4H,3H2,1-2H3,(H2,11,12)
• InChIKey: GSEFQNRYCVLZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-ethoxy-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-amino-2-ethoxy-4-methylpyridine-3-carbonitrile
• Synonyms: 6-AMINO-2-ETHOXY-4-METHYLPYRIDINE-3-CARBONITRILE

Database IDs

• CAS Number: 894804-37-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6840519
• LogD (pH = 7.4): 1.6842147
• Log P: 1.6842167
• Molar Refractivity: 51.2031 cm^3
• Polarizability: 18.53909 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%