3-(morpholin-4-yl)-3-oxopropanenitrile

• ChemBase ID: 34591
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: C1CN(CCO1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)N1CCOCC1
• InChI: InChI=1S/C7H10N2O2/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2
• InChIKey: AUZPMUJGZZSMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-3-oxopropanenitrile
• IUPAC Traditional name: morpholine, 4-(cyanoacetyl)-
• Synonyms: 3-Morpholino-3-oxopropanenitrile; 4-(Cyanoacetyl)morpholine; 3-(Morpholin-4-yl)-3-oxopropanenitrile 98%; 4-(Cyanoacetyl)morpholine; 4-(氰乙酰基)吗啉

Database IDs

• CAS Number: 15029-32-0
• EC Number: 239-112-1
• MDL Number: MFCD00023353
• Beilstein Number: 135525
• PubChem SID: 160997898
• PubChem CID: 229279

CALCULATED PROPERTIES

• Acid pKa: 8.42667
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8517727
• LogD (pH = 7.4): -0.8902548
• Log P: -0.85125935
• Molar Refractivity: 38.6572 cm^3
• Polarizability: 14.714508 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 85-88°C; 85-88°C; 86-88°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AM1230000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 98%