(4aR,7S)-7-bromo-2-methyl-decahydroisoquinoline hydrobromide

• ChemBase ID: 84969
• Molecular Formular: C10H19Br2N
• Molecular Mass: 313.07256
• Monoisotopic Mass: 310.98842361
• SMILES: N1(CC2[C@@H](CC1)CC[C@@H](C2)Br)C.Br
• Canonical SMILES: Br[C@H]1CC[C@H]2C(C1)CN(CC2)C.Br
• InChI: InChI=1S/C10H18BrN.BrH/c1-12-5-4-8-2-3-10(11)6-9(8)7-12;/h8-10H,2-7H2,1H3;1H/t8-,9?,10+;/m1./s1
• InChIKey: KCXPJTRPYDCSMF-NKUWADJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7S)-7-bromo-2-methyl-decahydroisoquinoline hydrobromide
• IUPAC Traditional name: (4aR,7S)-7-bromo-2-methyl-octahydro-1H-isoquinoline hydrobromide
• Synonyms: 7-bromo-2-methylperhydroisoquinoline hydrobromide

Database IDs

• MDL Number: MFCD00220448
• PubChem SID: 162072085
• PubChem CID: 2795026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.179761
• LogD (pH = 7.4): -0.19951087
• Log P: 2.2713075
• Molar Refractivity: 56.2541 cm^3
• Polarizability: 21.855707 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true