6-bromo-5-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

• ChemBase ID: 114020
• Molecular Formular: C9H11BrN2
• Molecular Mass: 227.10104
• Monoisotopic Mass: 226.01056036
• SMILES: c12c(c(c(cn1)Br)C)CCCN2
• Canonical SMILES: Brc1cnc2c(c1C)CCCN2
• InChI: InChI=1S/C9H11BrN2/c1-6-7-3-2-4-11-9(7)12-5-8(6)10/h5H,2-4H2,1H3,(H,11,12)
• InChIKey: LOZNNBXDTGTNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine
• IUPAC Traditional name: 3-bromo-4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridine
• Synonyms: 6-bromo-5-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

Database IDs

• MDL Number: MFCD12024531
• PubChem SID: 162098880
• PubChem CID: 40152252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9020607
• LogD (pH = 7.4): 2.5658498
• Log P: 2.5894403
• Molar Refractivity: 54.983 cm^3
• Polarizability: 19.85827 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.165

Product Information

• Purity: 95+%