Gnoscopine , CAS No.10421-76-8

CAS: 10421-76-8 Cat. No.: G1072300 Formula: C₂₂H₂₃NO₇ Peso molecolare: 413.42 PubChem CID: 4544

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3

IUPAC Name

6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one

InChIKey

AKNNEGZIBPJZJG-UHFFFAOYSA-N

INCHI

1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3

Isomeri SMILES

CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3

PubChem CID

4544

Peso molecolare

413.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Phthalide isoquinolines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Phthalide isoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalide isoquinolines
• Alternative Parents: Tetrahydroisoquinolines Phthalides Benzofuranones Benzodioxoles Anisoles Alkyl aryl ethers Aralkylamines Trialkylamines Lactones Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide isoquinoline - Isobenzofuranone - Benzofuranone - Tetrahydroisoquinoline - Phthalide - Benzodioxole - Isocoumaran - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary aliphatic amine - Tertiary amine - Acetal - Carboxylic acid derivative - Oxacycle - Ether - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide.
• 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

• Peso molecolare: 413.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 413.147 Da
• Monoisotopic Mass: 413.147 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 647.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

How should this product be stored?

Store at room temperature.

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

The CAS Number is 10421-76-8, the molecular formula is C22H23NO7, and the molecular weight is 413.42 g/mol. InChIKey AKNNEGZIBPJZJG-UHFFFAOYSA-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.