10-bromo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one - ≥97% , CAS No.1434050-99-3

CAS: 1434050-99-3 Cat. No.: B629200 Molecular Weight: 269.14 PubChem CID: 86683748

GRADE & PURITY ≥97%

Synonyms

1434050-99-3 | 10-Bromo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one | 10-bromo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one | SCHEMBL14912076 | MFCD29920968 | AS-79633 | F50518 | 10-Bromo-1H,2H,3H,4H,6H,7H,8H,9H-pyrazino[1,2-a]indol-1-one

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1434050-99-3 | 10-Bromo-3, 4, 6, 7, 8, 9-hexahydropyrazino[1, 2-a]indol-1(2H)-one | 10-bromo-3, 4, 6, 7, 8, 9-hexahydro-2H-pyrazino[1, 2-a]indol-1-one | SCHEMBL14912076 | MFCD29920968 | AS-79633 | F50518 | 10-Bromo-1H, 2H, 3H, 4H, 6H, 7H, 8H, 9H-pyrazino[1, 2-a]indol-1-one

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C(=C3N2CCNC3=O)Br
• IUPAC Name: 10-bromo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one
• InChIKey: UMLMHHIHKQACAJ-UHFFFAOYSA-N
• INCHI: 1S/C11H13BrN2O/c12-9-7-3-1-2-4-8(7)14-6-5-13-11(15)10(9)14/h1-6H2,(H,13,15)
• Isomeric SMILES: C1CCC2=C(C1)C(=C3N2CCNC3=O)Br
• PubChem CID: 86683748
• Molecular Weight: 269.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: 2-heteroaryl carboxamides Substituted pyrroles Aryl bromides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - 2-heteroaryl carboxamide - Aryl bromide - Aryl halide - Substituted pyrrole - Pyrrole - Vinylogous halide - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Carboxamide group - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 269.140 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 268.021 Da
• Monoisotopic Mass: 268.021 Da
• Topological Polar Surface Area: 34.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 284.000
• 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