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

• ChemBase ID: 43143
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: N1(c2ccc(C(=O)CC#N)cc2)CCOCC1
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C13H14N2O2/c14-6-5-13(16)11-1-3-12(4-2-11)15-7-9-17-10-8-15/h1-4H,5,7-10H2
• InChIKey: AJYOOGLCCLWWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(morpholin-4-yl)phenyl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(morpholin-4-yl)phenyl]-3-oxopropanenitrile
• Synonyms: 3-(4-Morpholinophenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 887591-40-4
• MDL Number: MFCD07787044
• PubChem SID: 162047906
• PubChem CID: 40148053

CALCULATED PROPERTIES

• Acid pKa: 9.215594
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3705298
• LogD (pH = 7.4): 1.3640304
• Log P: 1.370614
• Molar Refractivity: 65.2873 cm^3
• Polarizability: 24.221487 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%