6-benzyl-1,2,5,6,7,8-hexahydro-2,6-naphthyridin-1-one

• ChemBase ID: 64950
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C1N(Cc2c(C1)c(=O)[nH]cc2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]ccc2c1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H16N2O/c18-15-14-7-9-17(11-13(14)6-8-16-15)10-12-4-2-1-3-5-12/h1-6,8H,7,9-11H2,(H,16,18)
• InChIKey: RGSOMLGEDNNJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-1,2,5,6,7,8-hexahydro-2,6-naphthyridin-1-one
• IUPAC Traditional name: 6-benzyl-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one
• Synonyms: 6-Benzyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1(2H)-one

Database IDs

• CAS Number: 601514-62-9
• MDL Number: MFCD06762738
• PubChem SID: 162030689
• PubChem CID: 22335190

CALCULATED PROPERTIES

• Acid pKa: 11.554237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3862191
• LogD (pH = 7.4): 0.38528347
• Log P: 1.3346893
• Molar Refractivity: 73.0669 cm^3
• Polarizability: 27.707106 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%