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

• ChemBase ID: 797206
• Molecular Formular: C9H11BrN2
• Molecular Mass: 227.10104
• Monoisotopic Mass: 226.01056036
• SMILES: c1(cnc2C(CNCc2c1)C)Br
• Canonical SMILES: CC1CNCc2c1ncc(c2)Br
• InChI: InChI=1S/C9H11BrN2/c1-6-3-11-4-7-2-8(10)5-12-9(6)7/h2,5-6,11H,3-4H2,1H3
• InChIKey: SAUNBSOLPMRRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211524-49-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2983139
• LogD (pH = 7.4): 0.23322351
• Log P: 1.695373
• Molar Refractivity: 52.0782 cm^3
• Polarizability: 20.281725 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%