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

• ChemBase ID: 65141
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: c1c(=O)[nH]c2c(c1)CN(CC2)Cc1ccccc1
• Canonical SMILES: O=c1ccc2c([nH]1)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H16N2O/c18-15-7-6-13-11-17(9-8-14(13)16-15)10-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,16,18)
• InChIKey: BKSOOBNVMGYWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 601514-58-3
• MDL Number: MFCD11518944
• PubChem SID: 162030880
• PubChem CID: 22335145

CALCULATED PROPERTIES

• Acid pKa: 11.353235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2773534
• LogD (pH = 7.4): 0.48108256
• Log P: 1.1463712
• Molar Refractivity: 74.4083 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: 97%