Parvine , CAS No.57103-51-2

CAS: 57103-51-2 Cat. No.: P1032900 PubChem CID: 320217

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Shipped In

Ice chest + Ice pads

Specifications

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

MODULATOR

Names and Identifiers

• Canonical Smiles: C1CN2C(=CC3=C(C2=O)C=NC=C3)C4=C1C5=CC=CC=C5N4
• IUPAC Name: 3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
• InChIKey: BGFQUYBVDVRJSP-UHFFFAOYSA-N
• INCHI: 1S/C18H13N3O/c22-18-14-10-19-7-5-11(14)9-16-17-13(6-8-21(16)18)12-3-1-2-4-15(12)20-17/h1-5,7,9-10,20H,6,8H2
• Isomeric SMILES: C1CN2C(=CC3=C(C2=O)C=NC=C3)C4=C1C5=CC=CC=C5N4
• Alternate CAS: 57103-51-2
• PubChem CID: 320217
• NSC Number: 266710
• MeSH Entry Terms: 8,13-Dihydroindolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one;Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-;nauclefine;parvine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: Naphthyridines 3-alkylindoles Pyridinones Benzenoids Pyrroles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Diazanaphthalene - Naphthyridine - 3-alkylindole - Indole - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Pyrrole - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• 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: 287.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 287.106 Da
• Monoisotopic Mass: 287.106 Da
• Topological Polar Surface Area: 49.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 516.000
• 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