5-bromo-decahydroisoquinoline hydrobromide

• ChemBase ID: 80403
• Molecular Formular: C9H17Br2N
• Molecular Mass: 299.04598
• Monoisotopic Mass: 296.97277355
• SMILES: N1CCC2C(Br)CCCC2C1.Br
• Canonical SMILES: BrC1CCCC2C1CCNC2.Br
• InChI: InChI=1S/C9H16BrN.BrH/c10-9-3-1-2-7-6-11-5-4-8(7)9;/h7-9,11H,1-6H2;1H
• InChIKey: MLRLQIPZDRVZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-decahydroisoquinoline hydrobromide
• IUPAC Traditional name: 5-bromo-decahydroisoquinoline hydrobromide
• Synonyms: 5-bromoperhydroisoquinoline hydrobromide

Database IDs

• CAS Number: 90435-92-0
• MDL Number: MFCD01565829
• PubChem SID: 162067523
• PubChem CID: 2776083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.267902
• LogD (pH = 7.4): -0.8852108
• Log P: 1.9662133
• Molar Refractivity: 50.8824 cm^3
• Polarizability: 20.033554 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%