6-(4-hydroxy-1,2-oxazolidin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 51761
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: N1(c2ncc(C#N)cc2)OCC(C1)O
• Canonical SMILES: N#Cc1ccc(nc1)N1OCC(C1)O
• InChI: InChI=1S/C9H9N3O2/c10-3-7-1-2-9(11-4-7)12-5-8(13)6-14-12/h1-2,4,8,13H,5-6H2
• InChIKey: WKUWSNOMSAMPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-hydroxy-1,2-oxazolidin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(4-hydroxy-1,2-oxazolidin-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-[4-hydroxydihydro-2(3H)-isoxazolyl]nicotinonitrile; 6-[4-Hydroxydihydro-2(3H)-isoxazolyl]-nicotinonitrile

Database IDs

• MDL Number: MFCD16622802
• PubChem SID: 162056524
• PubChem CID: 49757454

CALCULATED PROPERTIES

• Acid pKa: 13.929011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5140754
• LogD (pH = 7.4): 0.51408046
• Log P: 0.5140807
• Molar Refractivity: 59.2045 cm^3
• Polarizability: 18.556074 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 79 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%