ethyl 2-[(3-cyano-4,6-dimethylpyridin-2-yl)amino]acetate

• ChemBase ID: 54124
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1c(nc(c(c1C)C#N)NCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CNc1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C12H15N3O2/c1-4-17-11(16)7-14-12-10(6-13)8(2)5-9(3)15-12/h5H,4,7H2,1-3H3,(H,14,15)
• InChIKey: MTMXTABURXWLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-cyano-4,6-dimethylpyridin-2-yl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(3-cyano-4,6-dimethylpyridin-2-yl)amino]acetate
• Synonyms: Ethyl (3-Cyano-4,6-dimethylpyridin-2-ylamino) acetate

Database IDs

• MDL Number: MFCD10568288
• PubChem SID: 162058887
• PubChem CID: 50998920

CALCULATED PROPERTIES

• Acid pKa: 19.485924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3043071
• LogD (pH = 7.4): 1.3043811
• Log P: 1.3043821
• Molar Refractivity: 65.365 cm^3
• Polarizability: 24.07526 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%