Odapipam - ≥99% , CAS No.131796-63-9

CAS: 131796-63-9 Cat. No.: O649026 Formula: C₁₉H₂₀ClNO₂ Molecular Weight: 329.82 PubChem CID: 132421

GRADE & PURITY ≥99%

Synonyms

MS-24949 | SMR004701386 | NCGC00386542-01 | (S)-(+)-8-Chloro-5-(2,3-dihydro-benzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol | NNC 01-0756 | SCHEMBL2056522 | BCP9000991 | MLS006010322 | Odapipam | (+)-(S)-8-chloro-5-(2,3-dihydro-7-benzo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Odapipam (NNC 756) is a selective, high affinity and benzazepine dopamine D 1 receptor antagonist with a K d of 0.18 nM. Odapipam is also a superior positron emission tomography (PET) radiotracer

In Vivo

The metabolism of Odapipam has been studied with phenobarbital-induced rat liver microsomes. During the incubation of Odapipam, five different metabolites are formed. The electron-ionization (EI + ) mass spectra of the metabolites indicated the formation of N-desmethyl-Odapipam, 1-hydroxy-Odapipam, the two isomers of 3′-hydroxy-Odapipam and a metabolite which is dehydrogenated in the dihydrobenzofuran moiety. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Dopamine D 1 receptor

Specifications

Synonyms

MS-24949 | SMR004701386 | NCGC00386542-01 | (S)-(+)-8-Chloro-5-(2,3-dihydro-benzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol | NNC 01-0756 | SCHEMBL2056522 | BCP9000991 | MLS006010322 | Odapipam | (+)-(S)-8-chloro-5-(2,3-dihydro-7-benzo

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Odapipam (NNC 756) is a selective, high affinity and benzazepine dopamine D 1 receptor antagonist with a K d of 0.18 nM. Odapipam is also a superior positron emission tomography (PET) radiotracer.

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

ANTAGONIST

Purity

≥99%

Names and Identifiers

Canonical Smiles

CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC4=C3OCC4)O)Cl

IUPAC Name

(5S)-8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

InChIKey

SKMVRXPBCSTNKE-MRXNPFEDSA-N

INCHI

1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m1/s1

Isomeric SMILES

CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC4=C3OCC4)O)Cl

Alternate CAS

131796-63-9

PubChem CID

132421

MeSH Entry Terms

(+)-(S)-8-chloro-5-(2,3-dihydro-7-benzofuranyl)-2,3,4,5-tetrahydro-3-methyl-1h-3-benzazepin-7-ol;8-chloro-7-hydroxy-5-(2,3-dihydrobenzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;8-chloro-7-hydroxy-5-(2,3-dihydrobenzofuran-7-yl)-3-methyl-2,3,

Molecular Weight

329.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Coumarans Azepines Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Coumaran - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Azepine - Aralkylamine - Aryl chloride - Aryl halide - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Ether - Oxacycle - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• 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

Chemical and Physical Properties

• Molecular Weight: 329.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 329.118 Da
• Monoisotopic Mass: 329.118 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 420.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 131796-63-9, the molecular formula is C19H20ClNO2, and the molecular weight is 329.82 g/mol. InChIKey SKMVRXPBCSTNKE-MRXNPFEDSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.