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· · COA & SDS Disponibile per ogni prodotto · Spedizione lo stesso giorno su articoli in magazzino AU1235 - ≥98% , CAS No.1338780-86-1
Synonyms
1-(1-Adamantyl)-3-(2,3,4-trifluorophenyl)urea | N-tricyclo[3.3.1.13,7]dec-1-yl-N'-(2,3,4-trifluorophenyl)-Urea
Shipped In
Ice chest + Ice pads
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Why this grade ≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Store at -20°C Ships Ice chest + Ice pads 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.
Panoramica Information
AU1235 AU1235, an adamantyl urea, is a potent inhibitor of Mycobacterium tuberculosis protein MmpL3 .
Targets
MmpL3
Specifications Sinonimi
1-(1-Adamantyl)-3-(2,3,4-trifluorophenyl)urea | N-tricyclo[3.3.1.13,7]dec-1-yl-N'-(2,3,4-trifluorophenyl)-Urea
Meccanismi biochimici e fisiologici
AU1235, an adamantyl urea, is a potent inhibitor of Mycobacterium tuberculosis protein MmpL3.
Condizioni di conservazione di stoccaggio
Store at -20°C
Spedito in
Ice chest + Ice pads
Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.
Proprietà del prodotto ALogP 3.705 hba_count 1 Conteggio HBD 2 Legame rotabile 2
Nomi e identificatori Pubchem Sid 504771391 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/504771391 Sorrisi canonici C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=C(C(=C(C=C4)F)F)F IUPAC Name 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea InChIKey PYDHHHKUANVSJV-UHFFFAOYSA-N INCHI 1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23) Isomeri SMILES C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=C(C(=C(C=C4)F)F)F Peso molecolare 324.34 Reaxy-Rn 21847673 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21847673&ln=
Documentazione 📋 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 Benzenoids Classe Benzene and substituted derivatives Subclass N-phenylureas Intermediate Tree Nodes Not available Direct Parent N-phenylureas Alternative Parents Fluorobenzenes Aryl fluorides Ureas Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Molecular Framework Aromatic homopolycyclic compounds Substituents N-phenylurea - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Urea - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homopolycyclic compound Descrizione This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. 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.
Struttura 3D Obiettivi associati (umani) Obiettivi associati (non umani) Meccanismi d'azione Certificati (CoA, COO, BSE/TSE e tabella di analisi) Proprietà chimiche e fisiche Solubilità Solubility (25°C) In vitro Ethanol: 65 mg/mL (200.4 mM); DMSO: 10 mg/mL (30.83 mM); Water: Insoluble; DMSO (mg/mL) Solubilità massima 10 DMSO (mM) Solubilità massima 30.8318431275822 Acqua (mg/mL) Solubilità massima ＜1 Peso molecolare 324.340 g/mol XLogP3 3.900 Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4 Rotatable Bond Count 2 Exact Mass 324.145 Da Monoisotopic Mass 324.145 Da Topological Polar Surface Area 41.100 Ų Heavy Atom Count 23 Formal Charge 0 Complexity 445.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 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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