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

CAS: 475-80-9 Cat. No.: A303785 Summenformel: C₁₆H₉NO₆ Molekulargewicht: 311.25 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

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

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Hinweis

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.

Reinheit

≥98%(HPLC)

Namen und Kennungen

Pubchem Sid

504756652

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756652

Kanonisches Lächeln

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)

Isomere SMILES

C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-]

Molekulargewicht

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
    • Klasse Phenanthrenes and derivatives
      • Subclass Aristolochic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 592.2±50.0℃ at 760 mmHg
• Schmelzpunkt (°C): 270-272℃
• Molekulargewicht: 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