(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrate dihydrochloride

• ChemBase ID: 72839
• Molecular Formular: C10H21Cl2N3OS
• Molecular Mass: 302.26424
• Monoisotopic Mass: 301.07823867
• SMILES: [C@@H]1(CCc2c(C1)sc(n2)N)NCCC.Cl.Cl.O
• Canonical SMILES: CCCN[C@H]1CCc2c(C1)sc(n2)N.O.Cl.Cl
• InChI: InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1
• InChIKey: APVQOOKHDZVJEX-QTPLPEIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrate dihydrochloride
• IUPAC Traditional name: pramipexole hydrate dihydrochloride
• Synonyms: (6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrate dihydrochloride; Mirapex; Mirapexin; Sifrol; Pramipexole dihydrochloride monohy

Database IDs

• CAS Number: 191217-81-9
• MDL Number: MFCD02183927
• PubChem SID: 162037760
• PubChem CID: 166589

CALCULATED PROPERTIES

• Acid pKa: 17.661047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5217185
• LogD (pH = 7.4): -0.98125774
• Log P: 1.7642827
• Molar Refractivity: 59.7672 cm^3
• Polarizability: 22.761166 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.168

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 95%
• Salt Data: Coordination Co

DETAILS

Selleck Chemicals - S2011

Research Area: Neurological Disease
Biological Activity:
Pramipexole is a partial/full D2S, D2L, D3, D4, receptor agonist with a Ki of 3.9, 2.2, 0.5, 5.1 nM. It also possesses low/insignificant affinity (500-10,000 nM) for the 5-HT1A, 5-HT1B, 5-HT1D, and α2-adrenergic receptors. It has negligible affinity (>10,000 nM) for the D1, D5, 5-HT2, α1-adrenergic, β-adrenergic, H1, and mACh receptors. It is a non-ergoline dopamine agonist indicated for treating early-stage Parkinson’s disease (PD) and restless legs syndrome (RLS). [1][2][3]

REFERENCES

• http://en.wikipedia.org/wiki/Pramipexole