4-Nitrophenyl 4-guanidinobenzoate , CAS No.21658-26-4

CAS: 21658-26-4 Cat. No.: N667884 Peso molecular: 300.27 PubChem CID: 30744

Synonyms

4-Nitrophenyl 4-guanidinobenzoate | 4-Nitrophenyl 4'-guanidinobenzoate | (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate | Nitrophenyl p-guanidinobenzoate | p-Nitrophenyl p-guanidino-benzoate | p-Nitrophenyl-p'-guanidinobenzoate | p-Nitrophenyl-p'-gua

Storage

Room temperature

Specifications

Sinónimos

4-Nitrophenyl 4-guanidinobenzoate | 4-Nitrophenyl 4'-guanidinobenzoate | (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate | Nitrophenyl p-guanidinobenzoate | p-Nitrophenyl p-guanidino-benzoate | p-Nitrophenyl-p'-guanidinobenzoate | p-Nitrophenyl-p'-gua

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 1.6

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N=C(N)N
• IUPAC Name: (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate
• InChIKey: CFOQGBUQTOGYKI-UHFFFAOYSA-N
• INCHI: 1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17)
• Isómeros SMILES: C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N=C(N)N
• PubChem CID: 30744
• Peso molecular: 300.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Guanidinobenzoic acids and derivatives Benzoic acid esters Phenol esters Nitrobenzenes Nitroaromatic compounds Phenoxy compounds Benzoyl derivatives Guanidines Carboxylic acid esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Guanidinobenzoic acid or derivatives - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Guanidine - Organic nitro compound - C-nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

Objetivos asociados (humanos)

HGFAC Tchem Hepatocyte growth factor activator (1 Activities)

Discover Target: HGFAC

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

Objetivos asociados (no humanos)

Genome polyprotein (620 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 300.270 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 300.086 Da
• Monoisotopic Mass: 300.086 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 429.000
• 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