2-ethoxy-4-isocyanatopyridine

• ChemBase ID: 800607
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: n1c(cc(cc1)N=C=O)OCC
• Canonical SMILES: CCOc1nccc(c1)N=C=O
• InChI: InChI=1S/C8H8N2O2/c1-2-12-8-5-7(10-6-11)3-4-9-8/h3-5H,2H2,1H3
• InChIKey: QWHJJSSPZDHELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-isocyanatopyridine
• IUPAC Traditional name: 2-ethoxy-4-isocyanatopyridine
• Synonyms: 2-ETHOXY-4-ISOCYANATOPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4586653
• LogD (pH = 7.4): 1.4587225
• Log P: 1.4587233
• Molar Refractivity: 44.4984 cm^3
• Polarizability: 16.13739 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%