6-benzyl-3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase ID: 292613
• Molecular Formular: C15H15BrN2
• Molecular Mass: 303.197
• Monoisotopic Mass: 302.04186049
• SMILES: Brc1cnc2CCN(Cc3ccccc3)Cc2c1
• Canonical SMILES: Brc1cnc2c(c1)CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C15H15BrN2/c16-14-8-13-11-18(7-6-15(13)17-9-14)10-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10-11H2
• InChIKey: QCYFMEVUDPJISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC Traditional name: 6-benzyl-3-bromo-7,8-dihydro-5H-1,6-naphthyridine
• Synonyms: 6-Benzyl-3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine

Database IDs

• CAS Number: 1000576-67-9
• PubChem SID: 180678144
• PubChem CID: 44630586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0763267
• LogD (pH = 7.4): 2.7824583
• Log P: 3.2599077
• Molar Refractivity: 77.411 cm^3
• Polarizability: 29.785982 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%