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

• ChemBase ID: 64591
• Molecular Formular: C8H9BrN2
• Molecular Mass: 213.07446
• Monoisotopic Mass: 211.9949103
• SMILES: n1c2c(cc(c1)Br)CNCC2
• Canonical SMILES: Brc1cc2CNCCc2nc1
• InChI: InChI=1S/C8H9BrN2/c9-7-3-6-4-10-2-1-8(6)11-5-7/h3,5,10H,1-2,4H2
• InChIKey: IRZFIOXYROEMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 625100-00-7
• MDL Number: MFCD09701301; MFCD08059299
• PubChem SID: 162030330
• PubChem CID: 17750398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7701869
• LogD (pH = 7.4): -0.1689144
• Log P: 1.1523868
• Molar Refractivity: 47.5037 cm^3
• Polarizability: 18.464914 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: >95%; 95+%; 98%