6-benzyl-5,6,7,8-tetrahydro-1,6-naphthyridine-5,8-dione

• ChemBase ID: 161506
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n1cccc2c1C(=O)CN(C2=O)Cc1ccccc1
• Canonical SMILES: O=C1CN(Cc2ccccc2)C(=O)c2c1nccc2
• InChI: InChI=1S/C15H12N2O2/c18-13-10-17(9-11-5-2-1-3-6-11)15(19)12-7-4-8-16-14(12)13/h1-8H,9-10H2
• InChIKey: BUQKNEFLLMJJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-5,6,7,8-tetrahydro-1,6-naphthyridine-5,8-dione
• IUPAC Traditional name: 6-benzyl-7H-1,6-naphthyridine-5,8-dione
• Synonyms: 6-(Phenylmethyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione; N-Benzyl- 2,3-pyridinedicarboximide; NSC 151664; 6-Benzyl-5,7-dihydro-5,7-dioxopyrrolo[3,4-b]pyridine

Database IDs

• CAS Number: 18184-75-3
• PubChem SID: 162255641
• PubChem CID: 29973206

CALCULATED PROPERTIES

• Acid pKa: 6.638003
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3918751
• LogD (pH = 7.4): 0.59450245
• Log P: 1.4228657
• Molar Refractivity: 70.8572 cm^3
• Polarizability: 26.711115 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Off-White Solid
• Melting Point: 154-156°C

Safety Information

• Storage Condition: Refrigerator