4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene; methanesulfonic acid

• ChemBase ID: 105797
• Molecular Formular: C20H30N2O3S2
• Molecular Mass: 410.5938
• Monoisotopic Mass: 410.16978483
• SMILES: CCCN1CC(CSC)CC2C1Cc1c[nH]c3c1c2ccc3.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CCCN1CC(CSC)CC2C1Cc1c[nH]c3c1c2ccc3
• InChI: InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)
• InChIKey: UWCVGPLTGZWHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene; methanesulfonic acid
• IUPAC Traditional name: @pergolide mesylate
• Synonyms: 8 β-[(Methylthio)methyl]-6-propylergoline; PERGOLIDE MESYLATE SALT

Database IDs

• CAS Number: 66104-23-2
• PubChem SID: 162092669
• PubChem CID: 21871606

CALCULATED PROPERTIES

• Acid pKa: 17.350344
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.84682393
• LogD (pH = 7.4): 2.1517017
• Log P: 4.22529
• Molar Refractivity: 97.0167 cm^3
• Polarizability: 38.847607 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate
• RTECS: KE6345000

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02194176

Mesylate Salt
Purity: 98%
Suppresses prolactin secretion from the pituitary. Acts as dopaminergic agonist.

REFERENCES

• Fuller, R.W., et al., Life Sci. , 24 : 375 (1979).