(1R)-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide

• ChemBase ID: 156044
• Molecular Formular: C11H16BrNO2
• Molecular Mass: 274.15424
• Monoisotopic Mass: 273.03644076
• SMILES: C[C@@H]1c2cc(c(cc2CCN1C)O)O.Br
• Canonical SMILES: CN1CCc2c([C@H]1C)cc(c(c2)O)O.Br
• InChI: InChI=1S/C11H15NO2.BrH/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2;/h5-7,13-14H,3-4H2,1-2H3;1H/t7-;/m1./s1
• InChIKey: HREUKUWKRRDPRX-OGFXRTJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide
• IUPAC Traditional name: N-methyl-(R)-salsolinol hydrobromide
• Synonyms: (1R)-6,7-Dihydroxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrobromide; N-Methyl-(R)-salsolinol hydrobromide

Database IDs

• MDL Number: MFCD03789571
• PubChem SID: 24896868; 162250182
• PubChem CID: 57347636

CALCULATED PROPERTIES

• Acid pKa: 9.433291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4741198
• LogD (pH = 7.4): 1.2376214
• Log P: 1.5852764
• Molar Refractivity: 56.2909 cm^3
• Polarizability: 21.457458 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C11H15NO2 · HBr

DETAILS

Sigma Aldrich - M3690

Biochem/physiol Actions
Endogenous neurotoxin in dopaminergic neurons.