4-[(2-aminopyridin-3-yl)oxy]butanenitrile

• ChemBase ID: 268771
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: N#CCCCOc1c(nccc1)N
• Canonical SMILES: Nc1ncccc1OCCCC#N
• InChI: InChI=1S/C9H11N3O/c10-5-1-2-7-13-8-4-3-6-12-9(8)11/h3-4,6H,1-2,7H2,(H2,11,12)
• InChIKey: OQIBPHLVJUJDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminopyridin-3-yl)oxy]butanenitrile
• IUPAC Traditional name: 4-[(2-aminopyridin-3-yl)oxy]butanenitrile
• Synonyms: 4-[(2-aminopyridin-3-yl)oxy]butanenitrile

Database IDs

• MDL Number: MFCD10694090
• PubChem SID: 164324681
• PubChem CID: 43125745

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5253795
• LogD (pH = 7.4): 0.37004814
• Log P: 0.42503983
• Molar Refractivity: 49.8965 cm^3
• Polarizability: 18.466625 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%