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

• ChemBase ID: 92543
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: O1CCN(c2nccc(c2)N=C=O)CC1
• Canonical SMILES: O=C=Nc1ccnc(c1)N1CCOCC1
• InChI: InChI=1S/C10H11N3O2/c14-8-12-9-1-2-11-10(7-9)13-3-5-15-6-4-13/h1-2,7H,3-6H2
• InChIKey: LRVCWTODNVVIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-isocyanatopyridin-2-yl)morpholine
• IUPAC Traditional name: 4-(4-isocyanatopyridin-2-yl)morpholine
• Synonyms: 4-(4-Isocyanatopyridin-2-yl)morpholine; 2-(Morpholin-4-yl)pyridin-4-yl isocyanate 90%

Database IDs

• CAS Number: 876316-43-7
• MDL Number: MFCD08271914
• PubChem SID: 162079241
• PubChem CID: 18525762

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0333405
• LogD (pH = 7.4): 1.1474457
• Log P: 1.14913
• Molar Refractivity: 56.7897 cm^3
• Polarizability: 20.254066 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69°C

Safety Information

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