5-isocyanato-2-(oxan-4-yloxy)pyridine

• ChemBase ID: 75941
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1cc(ccc1OC1CCOCC1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(nc1)OC1CCOCC1
• InChI: InChI=1S/C11H12N2O3/c14-8-13-9-1-2-11(12-7-9)16-10-3-5-15-6-4-10/h1-2,7,10H,3-6H2
• InChIKey: CURMCGRWRMOXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-2-(oxan-4-yloxy)pyridine
• IUPAC Traditional name: 5-isocyanato-2-(oxan-4-yloxy)pyridine
• Synonyms: 6-[(Tetrahydro-2H-pyran-4-yl)oxy]pyridin-3-yl isocyanate; 4-[(5-Isocyanatopyridin-2-yl)oxy]tetrahydro-2H-pyran; 5-Isocyanato-2-[(tetrahydro-2H-pyran-4-yl)oxy]pyridine 97%

Database IDs

• CAS Number: 912569-54-1
• MDL Number: MFCD09702387
• PubChem SID: 162040859
• PubChem CID: 24229578

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0630873
• LogD (pH = 7.4): 1.0631012
• Log P: 1.0631014
• Molar Refractivity: 58.2253 cm^3
• Polarizability: 21.646503 Å^3
• Polar Surface Area: 60.78 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 68.5-70.5°C

Safety Information

• Storage Warning: Toxic/Lachrymatory/Moisture Sensitive/Keep Cold