Aristolochic acid B - ≥98%(HPLC) , CAS No.475-80-9

CAS: 475-80-9 Cat. No.: A303785 Peso molecular: 311.25 Número EC: 207-499-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

CCRIS 6497 | EINECS 207-499-6 | 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid | DB11394 | AristolochicacidB | 10-Nitro-3,4-(epoxymethanoxy)phenanthrene-1-carboxylic acid | HY-N0511 | 6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid | Ar

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

CCRIS 6497 | EINECS 207-499-6 | 6-Nitrophenanthro(3, 4-d)-1, 3-dioxole-5-carboxylic acid | DB11394 | AristolochicacidB | 10-Nitro-3, 4-(epoxymethanoxy)phenanthrene-1-carboxylic acid | HY-N0511 | 6-nitro-2H-phenanthro[3, 4-d][1, 3]dioxole-5-carboxylic acid | Ar

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Mutagenic agent. Forms DNA adducts in vivo. Shows more activity than Aristolochic acid I ( Asc 2618 ). Orally active.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504756652
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756652
• Sonrisas canónicas: C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-]
• IUPAC Name: 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
• InChIKey: MEEXETVZNQYRSP-UHFFFAOYSA-N
• INCHI: 1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
• Isómeros SMILES: C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-]
• Peso molecular: 311.25
• Reaxy-Rn: 329754
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=329754&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenanthrenes and derivatives
      • Subclass Aristolochic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenanthrenes and derivatives
• Subclass: Aristolochic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aristolochic acids and derivatives
• Alternative Parents: Nitronaphthalenes Naphthalenecarboxylic acids Benzodioxoles Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aristolochic acid or derivatives - 1-naphthalenecarboxylic acid - 1-naphthalenecarboxylic acid or derivatives - 1-nitronaphthalene - 2-nitronaphthalene - Naphthalene - Benzodioxole - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aristolochic acids and derivatives. These are organic heterocyclic compounds with a structure characterized by a nitrophenanthro[3,4-d][1,3]dioxole ring system substituted at position 5, 6, and 8 by a carboxyl group (or a derivative thereof), a nitro group, and a methoxy group, respectively.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de ebullición (°C): 592.2±50.0℃ at 760 mmHg
• Punto de fusión (°C): 270-272℃
• Peso molecular: 311.240 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 311.043 Da
• Monoisotopic Mass: 311.043 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 505.000
• 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

Referencias

1. Xuemeng Tian, Yue Wang, Sameer Hussain, Ruquan Shen, Ying Sheng, Ruiqi Yang, Lisa D. Pfefferle, Ruixia Gao.  (2024)  A versatile one-stone-two-birds strategy for facile fabrication of molecularly imprinted BiOBr composites: An efficient approach for selective removal of target contaminants from water.  Journal of Cleaner Production,      [PMID:] [10.1016/j.jclepro.2024.142767]