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132464-59-6 molecular structure
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3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-ol

ChemBase ID: 164571
Molecular Formular: C18H13ClN4OS
Molecular Mass: 368.84002
Monoisotopic Mass: 368.04985974
SMILES and InChIs

SMILES:
c1(C#CCO)sc2c(c1)C(=NCc1n2c(nn1)C)c1ccccc1Cl
Canonical SMILES:
OCC#Cc1sc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
InChI:
InChI=1S/C18H13ClN4OS/c1-11-21-22-16-10-20-17(13-6-2-3-7-15(13)19)14-9-12(5-4-8-24)25-18(14)23(11)16/h2-3,6-7,9,24H,8,10H2,1H3
InChIKey:
SAICKZLDVXOFFG-UHFFFAOYSA-N

Cite this record

CBID:164571 http://www.chembase.cn/molecule-164571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-ol
IUPAC Traditional name
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-ol
Synonyms
3-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-2-propyn-1-ol
CAS Number
132464-59-6
PubChem SID
162258706
PubChem CID
15084135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C379610 external link Add to cart
PubChem 15084135 external link
Data Source Data ID Price
TRC
C379610 external link Add to cart Please log in.
Data Source Data ID
PubChem 15084135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.021943  H Acceptors
H Donor LogD (pH = 5.5) 1.5671325 
LogD (pH = 7.4) 1.5882243  Log P 1.5885 
Molar Refractivity 107.3766 cm3 Polarizability 36.501534 Å3
Polar Surface Area 63.3 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
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C379610 external link
Platelet-activating factor (PAF) antagonist and an intermediate in the preparation of antiarrhythmics

REFERENCES

REFERENCES

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  • • Walser, A., et al.: J. Med. Chem., 34, 1440 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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