(6S)-6-N-[(3,3,3-2H3)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

• ChemBase ID: 176855
• Molecular Formular: C10H17N3S
• Molecular Mass: 211.32708
• Monoisotopic Mass: 211.11431856
• SMILES: C1[C@H](CCc2c1sc(n2)N)NCCC
• Canonical SMILES: CCCN[C@H]1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1
• InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-N-[(3,3,3-^2H₃)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• IUPAC Traditional name: (6S)-6-N-[(3,3,3-^2H₃)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• Synonyms: (S)-4,5,6,7-Tetrahydro-N6-(propyl-d3)-2,6-benzothiazolediamine Dihydrochloride; (S)-Pramipexole-d3, Dihydrochloride

Database IDs

• PubChem SID: 164232765
• PubChem CID: 45040260

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

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 262-267°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P700757

A labelled dopamine-D2-receptor agonist. Antiparkinsonian.

REFERENCES

• Schilling, J.C., et al.: Clin. Pharmacol. Ther., 51, 541 (1992)
• Kieburtz, K., et al.: J. Am. Med. Assoc., 278, 125 (1997)