NSC756093 - Moligand™,≥99% , CAS No.1629908-92-4

CAS: 1629908-92-4 Cat. No.: N1004670 Molecular Weight: 337.37 EC Number: 110-109-6 PubChem CID: 91826517

GRADE & PURITY Moligand™, ≥99%

Synonyms

4,9-Dihydro-4-(2-hydroxyethyl)-6-methoxy-9-phenyl-furo[3,4-b]quinolin-1(3H)-one, 4-(2-Hydroxyethyl)-6-methoxy-9-phenyl-4,9-dihydrofuro[3,4-b]quinolin-1(3H)-one | 4-(2-Hydroxyethyl)-6-methoxy-9-phenyl-4,9-dihydrofuro[3,4-b]quinolin-1(3H)-one | SU093 | NSC-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4, 9-Dihydro-4-(2-hydroxyethyl)-6-methoxy-9-phenyl-furo[3, 4-b]quinolin-1(3H)-one, 4-(2-Hydroxyethyl)-6-methoxy-9-phenyl-4, 9-dihydrofuro[3, 4-b]quinolin-1(3H)-one | 4-(2-Hydroxyethyl)-6-methoxy-9-phenyl-4, 9-dihydrofuro[3, 4-b]quinolin-1(3H)-one | SU093 | NSC-

Specifications & Purity

Moligand™, ≥99%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Note

This product is unstable in solution state. We recommend that you use it immediately.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C(C3=C(N2CCO)COC3=O)C4=CC=CC=C4
• IUPAC Name: 4-(2-hydroxyethyl)-6-methoxy-9-phenyl-3,9-dihydrofuro[3,4-b]quinolin-1-one
• InChIKey: SMEJQLRLHKWIFV-UHFFFAOYSA-N
• INCHI: 1S/C20H19NO4/c1-24-14-7-8-15-16(11-14)21(9-10-22)17-12-25-20(23)19(17)18(15)13-5-3-2-4-6-13/h2-8,11,18,22H,9-10,12H2,1H3
• Isomeric SMILES: COC1=CC2=C(C=C1)C(C3=C(N2CCO)COC3=O)C4=CC=CC=C4
• PubChem CID: 91826517
• Molecular Weight: 337.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Hydroquinolones Hydroquinolines Tertiary alkylarylamines Anisoles Alkyl aryl ethers Butenolides Benzene and substituted derivatives Vinylogous amides Enoate esters 1,2-aminoalcohols Lactones Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Enamines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Dihydroquinolone - Dihydroquinoline - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Monocyclic benzene moiety - 2-furanone - Benzenoid - Dihydrofuran - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - 1,2-aminoalcohol - Lactone - Alkanolamine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Enamine - Ether - Oxacycle - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Primary alcohol - Alcohol - Amine - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 337.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 337.131 Da
• Monoisotopic Mass: 337.131 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 540.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1