4-Nitroanthranilsäure - ≥97%(HPLC)(T) , CAS No.619-17-0

CAS: 619-17-0 Cat. No.: N159340 Summenformel: C₇H₆N₂O₄ Molekulargewicht: 182.14 Beilstein Registry Number: 14(3)975 EG-Nummer: 210-583-5

GRADE & PURITY ≥97%(HPLC)(T)

Synonyms

4-Nitroanthranilic acid, technical grade, 90% | 4-14-00-01087 (Beilstein Handbook Reference) | MFCD00007262 | 4-nitro-2-aminobenzoic acid | HSDB 4114 | Tox21_201312 | SCHEMBL436780 | 4-nitrroanthranilic acid | 4-NITROANTHRANILIC ACID [HSDB] | AN-584/40848

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

4-Nitroanthranilic acid, technical grade, 90% | 4-14-00-01087 (Beilstein Handbook Reference) | MFCD00007262 | 4-nitro-2-aminobenzoic acid | HSDB 4114 | Tox21_201312 | SCHEMBL436780 | 4-nitrroanthranilic acid | 4-NITROANTHRANILIC ACID [HSDB] | AN-584/40848

Spezifikationen & Reinheit

≥97%(HPLC)(T)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%(HPLC)(T)

Namen und Kennungen

• Pubchem Sid: 488181532
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181532
• Kanonisches Lächeln: C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O
• IUPAC Name: 2-amino-4-nitrobenzoic acid
• InChIKey: UEALKTCRMBVTFN-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)
• Isomere SMILES: C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O
• RTECS: CB3675000
• Molekulargewicht: 182.14
• Beilstein: 14(3)975
• Reaxy-Rn: 785071
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=785071&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids Benzoic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Vinylogous amides Amino acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxides Primary amines Hydrocarbon derivatives Organic zwitterions Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Vinylogous amide - Amino acid or derivatives - Amino acid - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• External Descriptors: aminobenzoic acid - nitrobenzoic acid

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

Zugehörige Ziele (menschlich)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water (partly).
• Schmelzpunkt (°C): 262 °C
• Molekulargewicht: 182.130 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 182.033 Da
• Monoisotopic Mass: 182.033 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 225.000
• 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

Referenzen

1. Ruolan Yang, Jingjing Ma, Hui Guo, Qinghua Meng, Yuwei Wang, Hao Yan, Ruyi Jin, Zhi Li, Lingjie Meng.  (2022)  Synthesis and Antitumor Activity of Evodiamine Derivatives With Nitro, Amino, and Methoxy Groups.  Natural Product Communications,      [PMID:] [10.1177/1934578X211059645]