6-hydroxy-1,4-dimethyl-5-(morpholin-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 41437
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c1(c(=O)n(c(c(c1C)CN1CCOCC1)O)C)C#N
• Canonical SMILES: N#Cc1c(C)c(CN2CCOCC2)c(n(c1=O)C)O
• InChI: InChI=1S/C13H17N3O3/c1-9-10(7-14)12(17)15(2)13(18)11(9)8-16-3-5-19-6-4-16/h18H,3-6,8H2,1-2H3
• InChIKey: QBZBCWCKBBKZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,4-dimethyl-5-(morpholin-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-hydroxy-1,4-dimethyl-5-(morpholin-4-ylmethyl)-2-oxopyridine-3-carbonitrile
• Synonyms: 6-Hydroxy-1,4-dimethyl-5-(morpholinomethyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 85843-03-4
• MDL Number: MFCD05021857
• PubChem SID: 162046200
• PubChem CID: 2763958

CALCULATED PROPERTIES

• Acid pKa: 8.37738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6415076
• LogD (pH = 7.4): -0.17666753
• Log P: -0.11542437
• Molar Refractivity: 80.4141 cm^3
• Polarizability: 26.667532 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 212 °C; 209-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%