2-amino-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase ID: 176042
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: C1(=O)C(CCc2c1sc(n2)N)NCCC
• Canonical SMILES: CCCNC1CCc2c(C1=O)sc(n2)N
• InChI: InChI=1S/C10H15N3OS/c1-2-5-12-6-3-4-7-9(8(6)14)15-10(11)13-7/h6,12H,2-5H2,1H3,(H2,11,13)
• InChIKey: ZOCPEKBIHMIJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
• IUPAC Traditional name: 2-amino-6-(propylamino)-5,6-dihydro-4H-1,3-benzothiazol-7-one
• Synonyms: 2-Amino-5,6-dihydro-6-(propylamino)-7(4H)-benzothiazolone Dihydrochloride; (+/-)-BI-II 546 CL Dihydrochloride; rac-7-Oxo-pramipexole Dihydrochloride; 2-Amino-6-(propylamino)-5,6-dihydrobenzo[d]thiazol-7(4H)-one

Database IDs

• CAS Number: 1286047-33-3
• PubChem SID: 164231952
• PubChem CID: 66570686

CALCULATED PROPERTIES

• Acid pKa: 15.505231
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2186841
• LogD (pH = 7.4): 0.5078208
• Log P: 1.1355599
• Molar Refractivity: 60.266 cm^3
• Polarizability: 23.02239 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Light Beige Solid
• Melting Point: >230°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - O858940

An impurity of Pramipexole production.

REFERENCES

• Jancic, B., et al.: Acta Chim. Slov., 54, 49 (2007)