6-(morpholin-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 74207
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1cc(ccc1N1CCOCC1)C#N
• Canonical SMILES: N#Cc1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C10H11N3O/c11-7-9-1-2-10(12-8-9)13-3-5-14-6-4-13/h1-2,8H,3-6H2
• InChIKey: MWMUIALBOFAVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(morpholin-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-(4-Morpholino)pyridine-5-carbonitrile; 6-(Morpholin-4-yl)nicotinonitrile; 6-morpholin-4-ylnicotinonitrile

Database IDs

• CAS Number: 259683-28-8
• MDL Number: MFCD00832846
• PubChem SID: 162039126
• PubChem CID: 2737021

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0952506
• LogD (pH = 7.4): 1.0956652
• Log P: 1.0956705
• Molar Refractivity: 53.4393 cm^3
• Polarizability: 19.738274 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C; 123 - 125°C
• Hydrophobicity(logP): 0.644

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%