5-Bromoisoquinolin-6-amine - ≥98% , CAS No.566943-98-4

CAS: 566943-98-4 Cat. No.: B193981 Molecular Weight: 223.07

GRADE & PURITY ≥98%

Synonyms

5-BROMOISOQUINOLIN-6-AMINE|566943-98-4|6-Isoquinolinamine,5-bromo-(9CI)|CHEMBL27011|MFCD11847824|6-Isoquinolinamine, 5-bromo-|5-Bromo-isoquinolin-6-ylamine|SCHEMBL252216|DTXSID20658128|BCP13670|BDBM50126284|AKOS015901097|DS-7001|AM807538|SY116357|FT-07105

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-BROMOISOQUINOLIN-6-AMINE | 566943-98-4 | 6-Isoquinolinamine, 5-bromo-(9CI) | CHEMBL27011 | MFCD11847824 | 6-Isoquinolinamine, 5-bromo- | 5-Bromo-isoquinolin-6-ylamine | SCHEMBL252216 | DTXSID20658128 | BCP13670 | BDBM50126284 | AKOS015901097 | DS-7001 | AM807538 | SY116357 | FT-07105

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C2=C1C=NC=C2)Br)N
• IUPAC Name: 5-bromoisoquinolin-6-amine
• InChIKey: JDEBLBVBKMBILY-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrN2/c10-9-7-3-4-12-5-6(7)1-2-8(9)11/h1-5H,11H2
• Isomeric SMILES: C1=CC(=C(C2=C1C=NC=C2)Br)N
• Molecular Weight: 223.07
• Reaxy-Rn: 9323249
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9323249&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminoquinolines and derivatives
• Alternative Parents: Isoquinolines and derivatives 2-bromoanilines Pyridines and derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Primary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoquinoline - Isoquinoline - 2-bromoaniline - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
• 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

Associated Targets(Human)

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1 Activities)

Discover Target: IMPDH2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 223.070 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 221.979 Da
• Monoisotopic Mass: 221.979 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• 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