2-(dimethylamino)-2-(furan-2-yl)acetonitrile

• ChemBase ID: 118330
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(c1occc1)(C#N)N(C)C
• Canonical SMILES: N#CC(c1ccco1)N(C)C
• InChI: InChI=1S/C8H10N2O/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,1-2H3
• InChIKey: BEWJBWOTPJWGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(furan-2-yl)acetonitrile
• IUPAC Traditional name: 2-(dimethylamino)-2-(furan-2-yl)acetonitrile
• Synonyms: (dimethylamino)(2-furyl)acetonitrile

Database IDs

• MDL Number: MFCD07429156
• PubChem SID: 162098082
• PubChem CID: 11829620

CALCULATED PROPERTIES

• Acid pKa: 12.165404
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68814987
• LogD (pH = 7.4): 0.7223167
• Log P: 0.72277766
• Molar Refractivity: 41.8008 cm^3
• Polarizability: 15.924858 Å^3
• Polar Surface Area: 40.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.071

Product Information

• Purity: 95+%