2-(morpholin-4-yl)-2-(pyridin-3-yl)acetonitrile

• ChemBase ID: 33637
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: N1(C(C#N)c2cnccc2)CCOCC1
• Canonical SMILES: N#CC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C11H13N3O/c12-8-11(10-2-1-3-13-9-10)14-4-6-15-7-5-14/h1-3,9,11H,4-7H2
• InChIKey: SFXNZFATUMWBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-(pyridin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(morpholin-4-yl)-2-(pyridin-3-yl)acetonitrile
• Synonyms: Morpholin-4-yl(pyridin-3-yl)acetonitrile; 2-(morpholin-4-yl)-2-(pyridin-3-yl)acetonitrile

Database IDs

• CAS Number: 36740-09-7
• MDL Number: MFCD00215318
• PubChem SID: 160996944
• PubChem CID: 303572

CALCULATED PROPERTIES

• Acid pKa: 13.472218
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21962313
• LogD (pH = 7.4): 0.22627226
• Log P: 0.22635816
• Molar Refractivity: 56.3275 cm^3
• Polarizability: 21.805765 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.14

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%