3-[4-(morpholin-4-ylmethyl)phenyl]-3-oxopropanenitrile

• ChemBase ID: 174825
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: C(=O)(c1ccc(cc1)CN1CCOCC1)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C14H16N2O2/c15-6-5-14(17)13-3-1-12(2-4-13)11-16-7-9-18-10-8-16/h1-4H,5,7-11H2
• InChIKey: AHCJOBZGEGPAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(morpholin-4-ylmethyl)phenyl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(morpholin-4-ylmethyl)phenyl]-3-oxopropanenitrile
• Synonyms: 3-[4-(Morpholin-4-ylmethyl)phenyl]-3-oxopropanenitrile; 4-(4-Morpholinylmethyl)-β-oxo-benzenepropanenitrile; 3-[4-(Morpholinylmethyl)phenyl]-3-oxopropanenitrile

Database IDs

• CAS Number: 494772-88-2
• PubChem SID: 164230735
• PubChem CID: 21914496

CALCULATED PROPERTIES

• Acid pKa: 13.040256
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.55437464
• LogD (pH = 7.4): 1.1854156
• Log P: 1.203967
• Molar Refractivity: 69.4014 cm^3
• Polarizability: 26.43906 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Chloroform; Dichloromethane
• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - M723830

Intermediate in the preparation of ureido-carboxamido thiophenes as inhibitors of IKK2 kinase.