Aristolochic acid sodium salt - ≥96% , CAS No.10190-99-5

CAS: 10190-99-5 Cat. No.: A349466 Peso molecular: 363.25 Número EC: 233-463-4

GRADE & PURITY ≥96%

Synonyms

8-Methoxy-6-nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid sodium salt | CAS-10190-99-5 | CCRIS 6498 | Sodium aristolochate | KTM3D3H78E | Aristolocholic acid for system suitability, European Pharmacopoeia (EP) Reference Standard | NCGC00257580-01 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Aristolochic acid sodium salt is a prodrug activated by reduction of the nitro group to an amine, which forms cytotoxic DNA adducts.

Specifications

Sinónimos

8-Methoxy-6-nitrophenanthro(3, 4-d)-1, 3-dioxole-5-carboxylic acid sodium salt | CAS-10190-99-5 | CCRIS 6498 | Sodium aristolochate | KTM3D3H78E | Aristolocholic acid for system suitability, European Pharmacopoeia (EP) Reference Standard | NCGC00257580-01 |

Especificaciones y pureza

≥96%

Mecanismos bioquímicos y fisiológicos

Component of some Chinese herbal medicines, and responsible for their nephrotoxicity. Prodrug activated by reduction of the nitro group to an amine, which forms cytotoxic DNA adducts.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 504757397
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757397
• Sonrisas canónicas: COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+]
• IUPAC Name: sodium;8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
• InChIKey: BQVOPWJSBBMGBR-UHFFFAOYSA-M
• INCHI: 1S/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1
• Isómeros SMILES: COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+]
• Peso molecular: 363.25
• Reaxy-Rn: 7964865
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7964865&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: Naphthalenecarboxylic acids Nitronaphthalenes Benzodioxoles Anisoles Nitroaromatic compounds Alkyl aryl ethers Carboxylic acid salts Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic sodium salts Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• 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 - Anisole - Alkyl aryl ether - Carboxylic acid salt - Organic nitro compound - C-nitro compound - Acetal - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic alkali metal salt - 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 sodium salt - Hydrocarbon derivative - Organic salt - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Water
• Peso molecular: 363.250 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 363.035 Da
• Monoisotopic Mass: 363.035 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 544.000
• 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: 2

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