(6R)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

• ChemBase ID: 67272
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: s1c(nc2c1C[C@@H](CC2)N)N
• Canonical SMILES: N[C@@H]1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)/t4-/m1/s1
• InChIKey: DRRYZHHKWSHHFT-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• IUPAC Traditional name: (6R)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• Synonyms: (R)-4,5,6,7-Tetrahydrobenzo[d]thiazole-2,6-diamine; (6R)-4,5,6,7-Tetrahydro-2,6-benzothiazolediamine; (R)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole; (R)-4,5,6,7-Tetrahydrobenzothiazole-2,6-diamine; (R)-N-Despropyl Pramipexole; (R)-4,5,6,7-Tetrahydro-benzothiazole-2,6-diamine

Database IDs

• CAS Number: 106092-11-9
• MDL Number: MFCD07369986
• PubChem SID: 162033008
• PubChem CID: 16743100

CALCULATED PROPERTIES

• Acid pKa: 17.662903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6935387
• LogD (pH = 7.4): -1.9142622
• Log P: 0.45237193
• Molar Refractivity: 45.72 cm^3
• Polarizability: 17.254498 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Beige Solid
• Melting Point: >220°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - D416835

(R)-Pramipexole (P700745) intermediate as dopamine autoreceptor agonist.

REFERENCES

• Cheng, Y., et al.: Biochem. Pharmacol., 22, 3099 (1973)
• Brandt, R., et al.: Biochem. Med. Metab. Biol., 37, 34 (1973)
• Adang, A., et al.: Bioorg. Med. Chem. Lett., 8, 3603 (1973)
• Burgey, C., et al.: J. Med. Chem., 46, 461 (1973)