2-(morpholin-4-yl)pyridine-4-carbonitrile

• ChemBase ID: 255229
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(N2CCOCC2)nccc(C#N)c1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCOCC1
• InChI: InChI=1S/C10H11N3O/c11-8-9-1-2-12-10(7-9)13-3-5-14-6-4-13/h1-2,7H,3-6H2
• InChIKey: ZKBSABVDSSVALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(morpholin-4-yl)pyridine-4-carbonitrile
• Synonyms: 2-morpholin-4-ylisonicotinonitrile; 2-Morpholinoisonicotinonitrile

Database IDs

• CAS Number: 127680-91-5
• MDL Number: MFCD09934756
• PubChem SID: 164311139
• PubChem CID: 14640856

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0954964
• LogD (pH = 7.4): 1.0956683
• Log P: 1.0956705
• Molar Refractivity: 53.4393 cm^3
• Polarizability: 19.738214 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%; 98%