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

• ChemBase ID: 114026
• Molecular Formular: C8H9BrN2
• Molecular Mass: 213.07446
• Monoisotopic Mass: 211.9949103
• SMILES: n1c2c(NCCC2)ccc1Br
• Canonical SMILES: Brc1ccc2c(n1)CCCN2
• InChI: InChI=1S/C8H9BrN2/c9-8-4-3-6-7(11-8)2-1-5-10-6/h3-4,10H,1-2,5H2
• InChIKey: IDYOBWKVTSMJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091457
• PubChem SID: 162099473
• PubChem CID: 46397585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.560588
• LogD (pH = 7.4): 1.5609941
• Log P: 1.5609993
• Molar Refractivity: 50.0467 cm^3
• Polarizability: 18.164917 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.833

Product Information

• Purity: 95%