4-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase ID: 800511
• Molecular Formular: C8H9BrN2
• Molecular Mass: 213.07446
• Monoisotopic Mass: 211.9949103
• SMILES: c1cnc2CCNCc2c1Br
• Canonical SMILES: Brc1ccnc2c1CNCC2
• InChI: InChI=1S/C8H9BrN2/c9-7-1-4-11-8-2-3-10-5-6(7)8/h1,4,10H,2-3,5H2
• InChIKey: GRXWPDYHZGKUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC Traditional name: 4-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine
• Synonyms: 4-BROMO-5,6,7,8-TETRAHYDRO-1,6-NAPHTHYRIDINE

Database IDs

• CAS Number: 1260670-12-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1915736
• LogD (pH = 7.4): 0.5335867
• Log P: 1.1523868
• Molar Refractivity: 47.5037 cm^3
• Polarizability: 18.461527 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%