2-[(oxolan-2-ylmethyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 28465
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(c(C#N)cccn1)NCC1OCCC1
• Canonical SMILES: N#Cc1cccnc1NCC1CCCO1
• InChI: InChI=1S/C11H13N3O/c12-7-9-3-1-5-13-11(9)14-8-10-4-2-6-15-10/h1,3,5,10H,2,4,6,8H2,(H,13,14)
• InChIKey: SKBDSWDRUSXYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxolan-2-ylmethyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(oxolan-2-ylmethyl)amino]pyridine-3-carbonitrile
• Synonyms: 2-[(Tetrahydrofuran-2-ylmethyl)amino]-nicotinonitrile

Database IDs

• MDL Number: MFCD09455277
• PubChem SID: 160991772
• PubChem CID: 17221187

CALCULATED PROPERTIES

• Acid pKa: 17.076895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0961463
• LogD (pH = 7.4): 1.0974773
• Log P: 1.0974942
• Molar Refractivity: 58.3847 cm^3
• Polarizability: 21.578197 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false