SCH 50911 - Moligand™, ≥98% , Antagonist of GABA B1;Antagonist of GABA B receptor, CAS No.733717-87-8, Antagonist of GABA B1;Antagonist of GABA B receptor

CAS: 733717-87-8 Cat. No.: S287138 Formula: C₈H₁₅NO₃ Molecular Weight: 173.21 EC Number: 803-106-2 PubChem CID: 5311429

GRADE & PURITY Moligand™, ≥98%

Synonyms

DTXSID0045670 | HY-12783A | (S)-2-(5,5-Dimethylmorpholin-2-yl)acetic acid | 2-Morpholineaceticacid,5,5-dimethyl-,hydrochloride(1:1),(2S)- | MFCD05662362 | 3H-benzofurano[3,2-d]pyrimid-4-one | AKOS006281395 | SCHEMBL340881 | DTXSID701336120 | SCH 50911 (hy

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID0045670 | HY-12783A | (S)-2-(5,5-Dimethylmorpholin-2-yl)acetic acid | 2-Morpholineaceticacid,5,5-dimethyl-,hydrochloride(1:1),(2S)- | MFCD05662362 | 3H-benzofurano[3,2-d]pyrimid-4-one | AKOS006281395 | SCHEMBL340881 | DTXSID701336120 | SCH 50911 (hy

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

A selective, competitive and orally active GABABantagonist. Displays an IC50of 1.1μM at GABAB, approximately 60 times that ofCGP 35348 and no binding affinity for GABAAat concentrations up to 100μM.

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of GABA B1;Antagonist of GABA B receptor

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1(COC(CN1)CC(=O)O)C

IUPAC Name

2-[(2S)-5,5-dimethylmorpholin-2-yl]acetic acid

InChIKey

SEYCKMQSPUVYEF-LURJTMIESA-N

INCHI

1S/C8H15NO3/c1-8(2)5-12-6(4-9-8)3-7(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1

Isomeric SMILES

CC1(CO[C@H](CN1)CC(=O)O)C

Alternate CAS

160415-07-6,733717-87-8

PubChem CID

5311429

MeSH Entry Terms

(+)-(S)-5,5-dimethylmorpholinyl-2-acetic acid;2-morpholineacetic acid, 5,5-dimethyl-, hydrochloride, (2R)-;2-morpholineacetic acid, 5,5-dimethyl-, hydrochloride, (2S)-;5,5-dimethyl-2-morpholineacetic acid hydrochloride;SCH 50910;SCH 50911;SCH-50910;SCH-50

Molecular Weight

173.21

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: Morpholines
• Alternative Parents: Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Oxacycle - Azacycle - Secondary amine - Ether - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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)

KCTD8 Tbio BTB/POZ domain-containing protein KCTD8 (0 Activities)

Discover Target: KCTD8

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GABBR2 Tclin Gamma-aminobutyric acid type B receptor subunit 2 (0 Activities)

Discover Target: GABBR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GABBR1 Tclin Gamma-aminobutyric acid type B receptor subunit 1 (1 Activities)

Discover Target: GABBR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCTD12 Tchem BTB/POZ domain-containing protein KCTD12 (0 Activities)

Discover Target: KCTD12

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCTD16 Tbio BTB/POZ domain-containing protein KCTD16 (0 Activities)

Discover Target: KCTD16

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 17.32, Max Conc. mM: 100; Solvent:phosphate buffered saline, Max Conc. mg/mL: 17.32, Max Conc. mM: 100
• Molecular Weight: 173.210 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 173.105 Da
• Monoisotopic Mass: 173.105 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 179.000
• 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