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

• ChemBase ID: 28467
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(c(cccn1)C#N)N1CCOCC1
• Canonical SMILES: N#Cc1cccnc1N1CCOCC1
• InChI: InChI=1S/C10H11N3O/c11-8-9-2-1-3-12-10(9)13-4-6-14-7-5-13/h1-3H,4-7H2
• InChIKey: QCXHZQXRAOOEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(morpholin-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-(4-morpholinyl)nicotinonitrile; 2-(Morpholin-4-yl)pyridine-3-carbonitrile; 4-(3-Cyanopyridin-2-yl)morpholine; 2-(Morpholin-4-yl)-3-cyanopyridine; 2-(Morpholin-4-yl)nicotinonitrile; 2-morpholin-4-ylnicotinonitrile; 2-Morpholinonicotinonitrile

Database IDs

• CAS Number: 59025-37-5
• MDL Number: MFCD04113612
• PubChem SID: 160991774
• PubChem CID: 2763852

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0948315
• LogD (pH = 7.4): 1.09566
• Log P: 1.0956705
• Molar Refractivity: 53.4393 cm^3
• Polarizability: 19.740183 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C
• Partition Coefficient: 0.218
• Hydrophobicity(logP): 0.644

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%