4-(dimethylamino)oxane-4-carbonitrile

• ChemBase ID: 75895
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: O1CCC(CC1)(C#N)N(C)C
• Canonical SMILES: CN(C1(CCOCC1)C#N)C
• InChI: InChI=1S/C8H14N2O/c1-10(2)8(7-9)3-5-11-6-4-8/h3-6H2,1-2H3
• InChIKey: FDGOISRHLNMQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)oxane-4-carbonitrile
• IUPAC Traditional name: 4-(dimethylamino)oxane-4-carbonitrile
• Synonyms: 4-(dimethylamino)tetrahydro-2H-pyran-4-carbonitrile; 4-(Dimethylamino)tetrahydro-2H-pyran-4-carbonitrile 97%

Database IDs

• CAS Number: 176445-77-5
• MDL Number: MFCD09065026
• PubChem SID: 162040813
• PubChem CID: 10511078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.73869705
• LogD (pH = 7.4): -0.10336161
• Log P: -0.08456511
• Molar Refractivity: 43.5673 cm^3
• Polarizability: 16.800053 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-52°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%