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PCA 4248

CAT: 0931-T23123-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T23123-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
123875-01-4
Target
Others
Related Pathways
Others
Bioactivity
PAF antagonist
Smiles
C(OCCSC1=CC=CC=C1)(=O)C=2C(C)C(C(OC)=O)=C(C)NC2C
Molecular Formula
C19H23NO4S
Molecular Weight
361.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pca 4248

2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-(phenylthio)ethyl] ester is a dihydropyridine.

CAS Number123875-01-4
PubChem CID4698
IUPAC Name3-O-methyl 5-O-(2-phenylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Molecular FormulaC19H23NO4S
Molecular Weight361.5
XLogP3.6
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count25
Formal Charge0
Complexity576
SMILES
CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC
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
Chemical Structure
2D Structure
2D structure of Pca 4248
CAS: 123875-01-4
CID: 4698
Formula: C19H23NO4S
MW: 361.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.5
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass361.13477939
Monoisotopic Mass361.13477939
Topological Polar Surface Area89.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity576
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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