Basic information
- CAS
123875-01-4- Standard SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C- InChIKey
DHCNAWNKZMNTIS-UHFFFAOYSA-N- Molecular formula
- C19H23NO4S
- Average molar mass
- 361.5 g/mol
- Monoisotopic mass
- 361.13477939
Overview
2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-(phenylthio)ethyl] ester is a dihydropyridine.
Names & identifiers
- Preferred name
- Pca 4248
- IUPAC
- 3-O-methyl 5-O-(2-phenylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
- English name
- 2-phenylsulfanylethyl methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-d icarboxylate
- Molecular formula
- C19H23NO4S
- Molecular weight
- 361.46
Names & synonyms
Pca 4248123875-01-4PTEMCPca-42483-(2-(Phenylthio)ethyl)-5-methoxycarbonyl-4-methyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylateO5-methyl O3-(2-phenylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylateRefChem:928647methyl 2-(phenylsulfanyl)ethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylatePCA42483-O-methyl 5-O-(2-phenylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylatePCA-4248;PCA 42483,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,4,6-trimethyl-, 3-methyl 5-[2-(phenylthio)ethyl] ester
Show more names
2-phenylsulfanylethyl methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-d icarboxylate3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, 3-methyl 5-[2-(phenylthio)ethyl] ester
3-Methyl 5-(2-(phenylthio)ethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylateDTXSID60924617DHCNAWNKZMNTIS-UHFFFAOYSA-N2-(Phenylthio)ethyl-5-methoxycarbonyl-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylateBSPBio_000994KBioGR_000334KBioSS_000334Pca-4248; PTEMC;
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 576
Physicochemical properties
- storage temp.
- -20 °C · Desiccate at -20°C
- solubility
- 100 mM · Soluble to 100 mM in DMSO and to 100 mM in ethanol
- form
- Powder
Chemistry & industry
Applications
UsesPCA 4248 is a competitive inhibitor of PAF at the PAF-R level.
Suppliers7 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
Additional notes
DefinitionChEBI: 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-(phenylthio)ethyl] ester is a dihydropyridine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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