4a-bromo-decahydroisoquinoline hydrobromide

• ChemBase ID: 80408
• Molecular Formular: C9H17Br2N
• Molecular Mass: 299.04598
• Monoisotopic Mass: 296.97277355
• SMILES: N1CCC2(C(C1)CCCC2)Br.Br
• Canonical SMILES: BrC12CCCCC2CNCC1.Br
• InChI: InChI=1S/C9H16BrN.BrH/c10-9-4-2-1-3-8(9)7-11-6-5-9;/h8,11H,1-7H2;1H
• InChIKey: MSLNCHXKIBKKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4a-bromo-decahydroisoquinoline hydrobromide
• IUPAC Traditional name: 4a-bromo-octahydro-1H-isoquinoline hydrobromide
• Synonyms: 4a-bromoperhydroisoquinoline hydrobromide

Database IDs

• MDL Number: MFCD01565831
• PubChem SID: 162067528
• PubChem CID: 2776088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2614014
• LogD (pH = 7.4): -0.26958215
• Log P: 1.9285337
• Molar Refractivity: 50.8296 cm^3
• Polarizability: 20.035355 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true