7-bromo-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 289361
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: Brc1cc2c(cc1)CCCN2
• Canonical SMILES: Brc1ccc2c(c1)NCCC2
• InChI: InChI=1S/C9H10BrN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h3-4,6,11H,1-2,5H2
• InChIKey: DRVWZEWZXCZNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 7-bromo-1,2,3,4-tetrahydroquinoline
• Synonyms: 7-Bromo-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 114744-51-3
• PubChem SID: 180674892
• PubChem CID: 13865047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6568735
• LogD (pH = 7.4): 2.6986737
• Log P: 2.6992338
• Molar Refractivity: 51.7852 cm^3
• Polarizability: 18.937267 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%