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5-Bromo-1-butylindazole - 98%, high purity , CAS No.1280786-85-7
Discover 5-Bromo-1-butylindazole by Aladdin Scientific in 98% for only $1,566.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
5-Bromo-1-butyl-1H-indazole | 5-BROMO-1-BUTYLINDAZOLE | 1280786-85-7 | DTXSID80682484 | 1H-Indazole, 5-bromo-1-butyl- | MFCD18434479 | AKOS015898089 | BS-20579 | CS-0211662 | A889069
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrazoles
Subclass
Indazoles
Intermediate Tree Nodes
Not available
Direct Parent
Indazoles
Alternative Parents
Benzenoids Aryl bromides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzopyrazole - Indazole - Aryl bromide - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
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.
Names and Identifiers
IUPAC Name
5-bromo-1-butylindazole
INCHI
InChI=1S/C11H13BrN2/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13-14/h4-5,7-8H,2-3,6H2,1H3
InChIKey
WZKCPFIDHKMCCK-UHFFFAOYSA-N
Smiles
CCCCN1C2=C(C=C(C=C2)Br)C=N1
Isomeric SMILES
CCCCN1C2=C(C=C(C=C2)Br)C=N1
Molecular Weight
253.1
Reaxy-Rn
50719504
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=50719504&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
253.140 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
3
Exact Mass
252.026 Da
Monoisotopic Mass
252.026 Da
Topological Polar Surface Area
17.800 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
186.000
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
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