6-benzyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 270776
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c1(c(=O)[nH]c2c(c1)CN(CC2)Cc1ccccc1)C#N
• Canonical SMILES: N#Cc1cc2CN(CCc2[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C16H15N3O/c17-9-13-8-14-11-19(7-6-15(14)18-16(13)20)10-12-4-2-1-3-5-12/h1-5,8H,6-7,10-11H2,(H,18,20)
• InChIKey: QYRRQLGZTVTRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-benzyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-benzyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD17480464
• PubChem SID: 164326686
• PubChem CID: 19933384

CALCULATED PROPERTIES

• Acid pKa: 6.9709563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0338278
• LogD (pH = 7.4): 0.27085364
• Log P: 0.2681431
• Molar Refractivity: 79.4619 cm^3
• Polarizability: 29.37848 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%