6-bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 64643
• Molecular Formular: C11H15BrClN
• Molecular Mass: 276.6005
• Monoisotopic Mass: 275.00763917
• SMILES: c1(ccc2c(c1)C(CCN2)(C)C)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)C(C)(C)CCN2.Cl
• InChI: InChI=1S/C11H14BrN.ClH/c1-11(2)5-6-13-10-4-3-8(12)7-9(10)11;/h3-4,7,13H,5-6H2,1-2H3;1H
• InChIKey: LVPXLOLJEQJSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 6-bromo-4,4-dimethyl-2,3-dihydro-1H-quinoline hydrochloride
• Synonyms: 6-Bromo-1,2,3,4-tetrahydro-4,4-dimethylquinoline hydrochloride

Database IDs

• CAS Number: 135631-91-3
• MDL Number: MFCD09835507
• PubChem SID: 162030382
• PubChem CID: 44630719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2276878
• LogD (pH = 7.4): 3.2855103
• Log P: 3.2863
• Molar Refractivity: 60.8089 cm^3
• Polarizability: 22.583246 Å^3
• Polar Surface Area: 12.03 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+%