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1-benzyl-5-nitro-1H-imidazole - 97%, high purity , CAS No.159790-78-0
Discover 1-benzyl-5-nitro-1H-imidazole by Aladdin Scientific in 97% for only $41.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
1-Benzyl-5-nitroimidazole | 159790-78-0 | 1-benzyl-5-nitro-1H-imidazole | MFCD04972447 | 1H-Imidazole, 5-nitro-1-(phenylmethyl)- | 5-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOLE | SCHEMBL17425121 | DTXSID80434142 | 5-nitro-1-(phenylmethyl)imidazole | AKOS015911484 | AB21029 | GS-5902 | S
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Imidazoles
Intermediate Tree Nodes
Substituted imidazoles
Direct Parent
Nitroimidazoles
Alternative Parents
Nitroaromatic compounds N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitroaromatic compound - Nitroimidazole - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic cation - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro group.
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
1-benzyl-5-nitroimidazole
INCHI
InChI=1S/C10H9N3O2/c14-13(15)10-6-11-8-12(10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKey
ORVKJGIRFOONOE-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)CN2C=NC=C2[N+](=O)[O-]
Isomeric SMILES
C1=CC=C(C=C1)CN2C=NC=C2[N+](=O)[O-]
Molecular Weight
203.201
Reaxy-Rn
6924142
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6924142&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
203.200 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
203.069 Da
Monoisotopic Mass
203.069 Da
Topological Polar Surface Area
63.600 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
223.000
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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