Xamoterol hemifumarate - ≥97% , CAS No.73210-73-8

CAS: 73210-73-8 Cat. No.: X275585 Molecular Weight: 397.43 EC Number: 277-319-9 PubChem CID: 6440459

GRADE & PURITY ≥97%

Synonyms

HMS3714J08 | AKOS024458711 | Xamoterol hemifumarate | XAMOTEROL FUMARATE | 4-MORPHINOLINECARBOXAMIDE, N-*(2-((2-HYDROXY-3-(4-HYDROXYPHENOXY)PROPYL)AMINO)ETHYL)-, (+/-)-, (E)-2-BUTENEDIOATE (2:1) (SALT) | Bis(N-(2-((2-hydroxy-3-(4-hydroxyphenoxy)propyl)ami

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Store at Room Temperature. The product can be stored for up to 12 months.

Specifications

Synonyms

HMS3714J08 | AKOS024458711 | Xamoterol hemifumarate | XAMOTEROL FUMARATE | 4-MORPHINOLINECARBOXAMIDE, N-*(2-((2-HYDROXY-3-(4-HYDROXYPHENOXY)PROPYL)AMINO)ETHYL)-, (+/-)-, (E)-2-BUTENEDIOATE (2:1) (SALT) | Bis(N-(2-((2-hydroxy-3-(4-hydroxyphenoxy)propyl)ami

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (E)-but-2-enedioic acid;N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
• InChIKey: QEDVGROSOZBGOZ-WXXKFALUSA-N
• INCHI: 1S/2C16H25N3O5.C4H4O4/c2*20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;5-3(6)1-2-4(7)8/h2*1-4,14,17,20-21H,5-12H2,(H,18,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+
• Isomeric SMILES: C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C(=C/C(=O)O)\C(=O)O
• PubChem CID: 6440459
• Molecular Weight: 397.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: 4-alkoxyphenols Phenoxy compounds Phenol ethers 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Unsaturated fatty acids Dicarboxylic acids and derivatives Ureas Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Azacyclic compounds Carboxylic acids Dialkyl ethers Dialkylamines Carbonyl compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: 4-alkoxyphenol - Morpholine-4-carboxylic acid or derivatives - Phenoxy compound - Phenol ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Unsaturated fatty acid - Benzenoid - Fatty acid - Fatty acyl - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Urea - 1,2-aminoalcohol - Carbonic acid derivative - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Oxacycle - Azacycle - Secondary amine - Amine - Organic oxygen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ADRB1 Tclin Beta-1 adrenergic receptor (0 Activities)

Discover Target: ADRB1

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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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CSNK1D Tchem Casein kinase I delta (4546 Activities)

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S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

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U2OS (164939 Activities)

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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

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FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

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FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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BLM Tchem Bloom syndrome protein (4248 Activities)

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GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

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BRPF1 Tchem Peregrin (2217 Activities)

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HEK-293T (167025 Activities)

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Associated Targets(non-human)

Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

Discover Target: Gpr119

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Mapt Microtubule-associated protein tau (6 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM and in water to 50 mM
• Sensitivity: Moisture sensitive
• Molecular Weight: 794.800 g/mol
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 18
• Exact Mass: 794.37 Da
• Monoisotopic Mass: 794.37 Da
• Topological Polar Surface Area: 281.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 477.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

XLogP3