4-(6-isocyanatopyridin-2-yl)morpholine

• ChemBase ID: 92845
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1c(cccc1N1CCOCC1)N=C=O
• Canonical SMILES: O=C=Nc1cccc(n1)N1CCOCC1
• InChI: InChI=1S/C10H11N3O2/c14-8-11-9-2-1-3-10(12-9)13-4-6-15-7-5-13/h1-3H,4-7H2
• InChIKey: RYYZXDNHAQDJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-isocyanatopyridin-2-yl)morpholine
• IUPAC Traditional name: 4-(6-isocyanatopyridin-2-yl)morpholine
• Synonyms: 4-(6-isocyanatopyrid-2-yl)morpholine; 4-(6-Isocyanatopyridin-2-yl)morpholine; 6-Morpholin-4-ylpyridin-2-yl isocyanate, tech

Database IDs

• CAS Number: 884507-15-7
• MDL Number: MFCD08435861
• PubChem SID: 162079543
• PubChem CID: 18525736

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7435671
• LogD (pH = 7.4): 1.7435873
• Log P: 1.7435875
• Molar Refractivity: 57.1032 cm^3
• Polarizability: 20.260696 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127-130°C/0.5mm

Safety Information

• Storage Warning: Toxic/Harmful/Air Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: Tech