2-(diethylamino)pyridine-3-carbonitrile

• ChemBase ID: 33924
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1(c(C#N)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1C#N)CC
• InChI: InChI=1S/C10H13N3/c1-3-13(4-2)10-9(8-11)6-5-7-12-10/h5-7H,3-4H2,1-2H3
• InChIKey: QMYGNXYWTWFBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(diethylamino)pyridine-3-carbonitrile
• Synonyms: 2-(Diethylamino)nicotinonitrile

Database IDs

• CAS Number: 17782-02-4
• MDL Number: MFCD09896569
• PubChem SID: 160997231
• PubChem CID: 10012430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0268447
• LogD (pH = 7.4): 2.027775
• Log P: 2.027787
• Molar Refractivity: 53.862 cm^3
• Polarizability: 19.76741 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%