1-(morpholin-4-yl)cyclohexane-1-carbonitrile

• ChemBase ID: 299004
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: C1CCC(CC1)(C#N)N1CCOCC1
• Canonical SMILES: N#CC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C11H18N2O/c12-10-11(4-2-1-3-5-11)13-6-8-14-9-7-13/h1-9H2
• InChIKey: NOOGGLVJRULEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(morpholin-4-yl)cyclohexane-1-carbonitrile
• Synonyms: 1-(4-Morpholinyl)cyclohexanecarbonitrile; 1-(4-吗啉基)环己基甲腈

Database IDs

• CAS Number: 42419-59-0
• MDL Number: MFCD00652994
• PubChem SID: 180684535
• PubChem CID: 766257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4633335
• LogD (pH = 7.4): 1.5340387
• Log P: 1.5350189
• Molar Refractivity: 55.1805 cm^3
• Polarizability: 21.59299 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GU7727900
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 96%