6-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonitrile

• ChemBase ID: 279377
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: C(=O)(N1CCN(CC1)C)c1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C12H14N4O/c1-15-4-6-16(7-5-15)12(17)11-3-2-10(8-13)9-14-11/h2-3,9H,4-7H2,1H3
• InChIKey: VPOZBLRJNJAONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonitrile
• Synonyms: 6-[(4-methylpiperazin-1-yl)carbonyl]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD19180593
• PubChem SID: 164335287
• PubChem CID: 54595263

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0549841
• LogD (pH = 7.4): 0.06828994
• Log P: 0.1426319
• Molar Refractivity: 64.1726 cm^3
• Polarizability: 24.11654 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -0.221

Product Information

• Purity: 95%