6-[2-(dimethylamino)ethoxy]pyridine-3-carbonitrile

• ChemBase ID: 116472
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: N#Cc1cnc(cc1)OCCN(C)C
• Canonical SMILES: N#Cc1ccc(nc1)OCCN(C)C
• InChI: InChI=1S/C10H13N3O/c1-13(2)5-6-14-10-4-3-9(7-11)8-12-10/h3-4,8H,5-6H2,1-2H3
• InChIKey: QOQXCHBJASLFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(dimethylamino)ethoxy]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[2-(dimethylamino)ethoxy]pyridine-3-carbonitrile
• Synonyms: 6-[2-(Dimethylamino)ethoxy]nicotinonitrile

Database IDs

• MDL Number: MFCD11986785
• PubChem SID: 162102161
• PubChem CID: 18416274

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8938766
• LogD (pH = 7.4): -0.16488945
• Log P: 1.0671004
• Molar Refractivity: 54.4185 cm^3
• Polarizability: 20.833124 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.571

Product Information

• Purity: 95+%