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

• ChemBase ID: 53292
• Molecular Formular: C8H9BrN2
• Molecular Mass: 213.07446
• Monoisotopic Mass: 211.9949103
• SMILES: c1ncc2c(c1Br)NCCC2
• Canonical SMILES: Brc1cncc2c1NCCC2
• InChI: InChI=1S/C8H9BrN2/c9-7-5-10-4-6-2-1-3-11-8(6)7/h4-5,11H,1-3H2
• InChIKey: ZAUKJNJWYCYMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2,3,4-tetrahydro-1,6-naphthyridine
• IUPAC Traditional name: 8-bromo-1,2,3,4-tetrahydro-1,6-naphthyridine
• Synonyms: 8-Bromo-1,2,3,4-tetrahydro-[1,6]naphthyridine; 8-bromo-1,2,3,4-tetrahydro-1,6-naphthyridine

Database IDs

• CAS Number: 362606-16-4
• MDL Number: MFCD11847918
• PubChem SID: 162058055
• PubChem CID: 12018704

CALCULATED PROPERTIES

• Polarizability: 18.116148 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): 0.52346474
• LogD (pH = 7.4): 1.1236179
• Log P: 1.4815613
• Molar Refractivity: 49.6283 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.463

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%