2,6-dihydroxy-5-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4-methylpyridine-3-carbonitrile

• ChemBase ID: 41913
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(nc(c(c1C)CN1CCN(CC1)c1ccc(cc1)OC)O)O)C#N
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1c(O)nc(c(c1C)C#N)O
• InChI: InChI=1S/C19H22N4O3/c1-13-16(11-20)18(24)21-19(25)17(13)12-22-7-9-23(10-8-22)14-3-5-15(26-2)6-4-14/h3-6H,7-10,12H2,1-2H3,(H2,21,24,25)
• InChIKey: QLAZGSZNTGGSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-5-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2,6-dihydroxy-5-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4-methylpyridine-3-carbonitrile
• Synonyms: 2,6-Dihydroxy-5-{[4-(4-methoxyphenyl)piperazino]-methyl}-4-methylnicotinonitrile; 2,6-dihydroxy-5-{[4-(4-methoxyphenyl)piperazino]methyl}-4-methylnicotinonitrile

Database IDs

• MDL Number: MFCD03425792
• PubChem SID: 162046676
• PubChem CID: 2764180

CALCULATED PROPERTIES

• Acid pKa: 9.192016
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2846001
• LogD (pH = 7.4): 2.8973193
• Log P: 3.0982394
• Molar Refractivity: 100.8072 cm^3
• Polarizability: 37.50858 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195 °C; 193-195°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%