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72821-91-1 molecular structure
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(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene

ChemBase ID: 166660
Molecular Formular: C16H20N2S
Molecular Mass: 272.4084
Monoisotopic Mass: 272.13471965
SMILES and InChIs

SMILES:
C1[C@H]2[C@H](NC[C@@H]1CSC)Cc1c3c2cccc3[nH]c1
Canonical SMILES:
CSC[C@H]1CN[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3
InChI:
InChI=1S/C16H20N2S/c1-19-9-10-5-13-12-3-2-4-14-16(12)11(8-18-14)6-15(13)17-7-10/h2-4,8,10,13,15,17-18H,5-7,9H2,1H3/t10-,13-,15-/m1/s1
InChIKey:
BHDLEAVQICQCHC-WDBKCZKBSA-N

Cite this record

CBID:166660 http://www.chembase.cn/molecule-166660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
IUPAC Traditional name
(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
Synonyms
(8β)-8-[(methylthio)methyl]ergoline, 6-Norpergolide
N-Despropyl Pergolide
CAS Number
72821-91-1
PubChem SID
162260793
PubChem CID
9970488

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D297310 external link Add to cart
PubChem 9970488 external link
Data Source Data ID Price
TRC
D297310 external link Add to cart Please log in.
Data Source Data ID
PubChem 9970488 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.353998  H Acceptors
H Donor LogD (pH = 5.5) -0.26517966 
LogD (pH = 7.4) 0.2754245  Log P 2.9629116 
Molar Refractivity 82.4494 cm3 Polarizability 33.30667 Å3
Polar Surface Area 27.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
182-184°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D297310 external link
A metabolite of Pergolide, a dopaminergic agonist that also decrease plasma prolactin concentrations. An antiparkinsonian agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kren, V., et al.: Physiol. Res., 53, 35 (2004)
  • • Goernemann, T., et al.: J. Pharmacol. Exp. Ther. (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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