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

CAS: 380476-01-7 Cat. No.: W423747 Formula: C₁₉H₂₀ClNO₄ Peso molecolare: 361.82 PubChem CID: 2174467

QUALITÀ & PUREZZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Group I mGluR modulators

Specifiche

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

ALogP

3.708

Legame rotabile

3

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

C1CCC2=C(C1)C3=CC(=C(C=C3OC2=O)OCC(=O)N4CCCC4)Cl

PubChem CID

2174467

Peso molecolare

361.82

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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