4-(3-isocyanopropyl)morpholine

• ChemBase ID: 799638
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C1COCCN1CCC[N+]#[C-]
• Canonical SMILES: [C-]#[N+]CCCN1CCOCC1
• InChI: InChI=1S/C8H14N2O/c1-9-3-2-4-10-5-7-11-8-6-10/h2-8H2
• InChIKey: IVLZMQZYYSFNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-isocyanopropyl)morpholine
• IUPAC Traditional name: 4-(3-isocyanopropyl)morpholine
• Synonyms: 4-(3-isocyanopropyl)morpholine

Database IDs

• CAS Number: 32835-58-8

CALCULATED PROPERTIES

• Acid pKa: 16.21609
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.4768207
• LogD (pH = 7.4): -2.1706452
• Log P: -2.0983052
• Molar Refractivity: 53.4706 cm^3
• Polarizability: 17.280708 Å^3
• Polar Surface Area: 16.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%