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· · COA & SDS available for every product · Same-day shipping on in-stock items (αR)-α-[[(5R)-5-[3-Chloro-2-methyl-4-[2-(4-methyl-1-piperazinyl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy]-2-[[2-(2-methoxyphenyl)-4-pyrimidinyl]methoxy]benzenepropanoic acid , CAS No.1799831-02-9 🧪
Why this grade for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Product Properties Names and Identifiers Canonical Smiles COC1=C(C=CC=C1)C2N=C(C=CN=2)COC3=C(C=CC=C3)C[C@H](C(O)=O)OC4C5C(C6=C(C)C(Cl)=C(OCCN7CCN(C)CC7)C=C6)=C(C8=CC=C(F)C=C8)SC=5N=CN=4 IUPAC Name (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid InChIKey PKYIMGFMRFVOMB-LDLOPFEMSA-N INCHI 1S/C47H44ClFN6O6S/c1-29-34(16-17-38(42(29)48)59-25-24-55-22-20-54(2)21-23-55)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)61-39(47(56)57)26-31-8-4-6-10-36(31)60-27-33-18-19-50-44(53-33)35-9-5-7-11-37(35)58-3/h4-19,28,39H,20-27H2,1-3H3,(H,56,57)/t39-/m1/s1 Isomeric SMILES CC1=C(C=CC(=C1Cl)OCCN2CCN(CC2)C)C3=C(SC4=NC=NC(=C34)O[C@H](CC5=CC=CC=C5OCC6=NC(=NC=C6)C7=CC=CC=C7OC)C(=O)O)C8=CC=C(C=C8)F PubChem CID 118157243 Molecular Weight 875.4
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Phenylpropanoids and polyketides Class Phenylpropanoic acids Subclass Not available Intermediate Tree Nodes Not available Direct Parent Phenylpropanoic acids Alternative Parents Thienopyrimidines Phenoxy compounds Methoxybenzenes Anisoles Toluenes N-methylpiperazines Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Aryl fluorides Aryl chlorides Thiophenes Heteroaromatic compounds Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Molecular Framework Aromatic heteropolycyclic compounds Substituents 3-phenylpropanoic-acid - Thienopyrimidine - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - N-alkylpiperazine - N-methylpiperazine - Toluene - Halobenzene - Fluorobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Pyrimidine - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Thiophene - Amino acid - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. External Descriptors Not available Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 875.400 g/mol XLogP3 6.800 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 14 Rotatable Bond Count 16 Exact Mass 874.272 Da Monoisotopic Mass 874.272 Da Topological Polar Surface Area 161.000 Ų Heavy Atom Count 62 Formal Charge 0 Complexity 1390.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 1 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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