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123875-01-4 molecular structure
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3-methyl 5-[2-(phenylsulfanyl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

ChemBase ID: 105240
Molecular Formular: C19H23NO4S
Molecular Mass: 361.45522
Monoisotopic Mass: 361.13477922
SMILES and InChIs

SMILES:
COC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCSc1ccccc1)C
Canonical SMILES:
COC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCSc1ccccc1)C
InChI:
InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
InChIKey:
DHCNAWNKZMNTIS-UHFFFAOYSA-N

Cite this record

CBID:105240 http://www.chembase.cn/molecule-105240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl 5-[2-(phenylsulfanyl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Traditional name
3-methyl 5-[2-(phenylsulfanyl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms
PCA-4248
METHYL-2-(PHENYLTHIO)ETHYL-1,4-DIHYDRO-2,4,6-TRIMETHYLPYRIDINE-3,5-DICARBOXYLATE
PCA-4248
CAS Number
123875-01-4
PubChem SID
162105869
PubChem CID
4698

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4698 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.012752  LogD (pH = 7.4) 2.875501 
Log P 2.9119587  Molar Refractivity 101.7961 cm3
Polarizability 38.771248 Å3 Polar Surface Area 64.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Mechanism of Action
PAF antagonist expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Application(s)
Antianaphylactic expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159185 external link
Purity: 98%
Inhibitor of [3 H]-platelet activating factor to platelets and PMNL receptors. Also blocks plate aggregation.

REFERENCES

REFERENCES

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  • • Ortega, M.P., et al., J. Pharmacol. Exp. Ther. , 255 : 28 (1990).
  • • Br.J.Pharmacol. (99, Suppl., 84P, 1990) Interference of a Novel PAF Antagonist Compound, PCA-4248, with Active Anaphylactic Shock In Vivo and Hyperresponsiveness to PAF in Perfused Guinea-Pig Lungs.
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PATENTS

PATENTS

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INTERNET

INTERNET

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