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

• ChemBase ID: 813877
• Molecular Formular: C8H9BrN2
• Molecular Mass: 213.07446
• Monoisotopic Mass: 211.9949103
• SMILES: c1(cnc2CNCCc2c1)Br
• Canonical SMILES: Brc1cnc2c(c1)CCNC2
• InChI: InChI=1S/C8H9BrN2/c9-7-3-6-1-2-10-5-8(6)11-4-7/h3-4,10H,1-2,5H2
• InChIKey: YKDQJOHDORCJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196156-01-0

CALCULATED PROPERTIES

• Molar Refractivity: 47.5593 cm^3
• Polarizability: 18.465324 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2396455
• LogD (pH = 7.4): 0.4937885
• Log P: 1.2040353

PROPERTIES

Product Information

• Purity: 98%