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

• ChemBase ID: 64527
• Molecular Formular: C8H9BrN2
• Molecular Mass: 213.07446
• Monoisotopic Mass: 211.9949103
• SMILES: n1c2c(ccc1Br)CNCC2
• Canonical SMILES: Brc1ccc2c(n1)CCNC2
• InChI: InChI=1S/C8H9BrN2/c9-8-2-1-6-5-10-4-3-7(6)11-8/h1-2,10H,3-5H2
• InChIKey: WCQIWZONSZRNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944709-52-8
• MDL Number: MFCD09701988
• PubChem SID: 162030266
• PubChem CID: 37818741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5923418
• LogD (pH = 7.4): -0.015223953
• Log P: 1.3579088
• Molar Refractivity: 48.3459 cm^3
• Polarizability: 18.514477 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%