2-(morpholin-4-yl)-2-(pyridin-2-yl)acetonitrile

• ChemBase ID: 118331
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: C(N1CCOCC1)(C#N)c1ncccc1
• Canonical SMILES: N#CC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C11H13N3O/c12-9-11(10-3-1-2-4-13-10)14-5-7-15-8-6-14/h1-4,11H,5-8H2
• InChIKey: OJMXBAFOIQQMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-(pyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(morpholin-4-yl)-2-(pyridin-2-yl)acetonitrile
• Synonyms: morpholin-4-yl(pyridin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD00231856
• PubChem SID: 162089763
• PubChem CID: 308105

CALCULATED PROPERTIES

• Acid pKa: 12.914264
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6065304
• LogD (pH = 7.4): 0.61213505
• Log P: 0.6122085
• Molar Refractivity: 55.9555 cm^3
• Polarizability: 21.807009 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.141

Product Information

• Purity: 95+%