WAY-605103 - 10mM in DMSO , CAS No.380476-01-7

CAS: 380476-01-7 Cat. No.: W423747 Molecular Weight: 361.82 PubChem CID: 2174467

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Group I mGluR modulators

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 3.708
• Rotatable Bond: 3

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C3=CC(=C(C=C3OC2=O)OCC(=O)N4CCCC4)Cl
• IUPAC Name: 2-chloro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• InChIKey: LDTGFGDWEZYUGH-UHFFFAOYSA-N
• INCHI: 1S/C19H20ClNO4/c20-15-9-14-12-5-1-2-6-13(12)19(23)25-16(14)10-17(15)24-11-18(22)21-7-3-4-8-21/h9-10H,1-8,11H2
• Isomeric SMILES: C1CCC2=C(C1)C3=CC(=C(C=C3OC2=O)OCC(=O)N4CCCC4)Cl
• PubChem CID: 2174467
• Molecular Weight: 361.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans N-acylpyrrolidines Pyranones and derivatives Alkyl aryl ethers Aryl chlorides Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Lactones Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - N-acylpyrrolidine - Alkyl aryl ether - Pyranone - Aryl chloride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Lactone - Carboxylic acid derivative - Oxacycle - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 361.800 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 361.108 Da
• Monoisotopic Mass: 361.108 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 584.000
• 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