1-(2-bromoethyl)-1,2,3,4-tetrahydroquinoline hydrobromide

• ChemBase ID: 237318
• Molecular Formular: C11H15Br2N
• Molecular Mass: 321.0515
• Monoisotopic Mass: 318.95712349
• SMILES: N1(c2c(CCC1)cccc2)CCBr.Br
• Canonical SMILES: BrCCN1CCCc2c1cccc2.Br
• InChI: InChI=1S/C11H14BrN.BrH/c12-7-9-13-8-3-5-10-4-1-2-6-11(10)13;/h1-2,4,6H,3,5,7-9H2;1H
• InChIKey: JZCVESHCXBPCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-1,2,3,4-tetrahydroquinoline hydrobromide
• IUPAC Traditional name: 1-(2-bromoethyl)-3,4-dihydro-2H-quinoline hydrobromide
• Synonyms: 1-(2-bromoethyl)-1,2,3,4-tetrahydroquinoline hydrobromide

Database IDs

• MDL Number: MFCD22369929
• PubChem SID: 164293228
• PubChem CID: 71755906

CALCULATED PROPERTIES

• Molar Refractivity: 60.724 cm^3
• Polarizability: 22.490358 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4130604
• LogD (pH = 7.4): 3.4156983
• Log P: 3.415732

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.703

Product Information

• Purity: 95%