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

• ChemBase ID: 285227
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: N#Cc1nccc(NCC2OCCC2)c1
• Canonical SMILES: N#Cc1nccc(c1)NCC1CCCO1
• InChI: InChI=1S/C11H13N3O/c12-7-10-6-9(3-4-13-10)14-8-11-2-1-5-15-11/h3-4,6,11H,1-2,5,8H2,(H,13,14)
• InChIKey: WUXIKSYGFHCQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(oxolan-2-ylmethyl)amino]pyridine-2-carbonitrile
• IUPAC Traditional name: 4-[(oxolan-2-ylmethyl)amino]pyridine-2-carbonitrile
• Synonyms: 4-[(oxolan-2-ylmethyl)amino]pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD17257140
• PubChem SID: 180670758
• PubChem CID: 62924646

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.827225
• LogD (pH = 7.4): 0.8880491
• Log P: 0.88888705
• Molar Refractivity: 57.6992 cm^3
• Polarizability: 21.57802 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.515

Product Information

• Purity: 95%