Aristolactam I - analytical standard , CAS No.13395-02-3

CAS: 13395-02-3 Cat. No.: A302423 Molecular Weight: 293.27 EC Number: 683-187-7

GRADE & PURITY Analytical standard

Synonyms

Aristololactam | 8-methoxy-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-cd]benzo[f]indol-5(6H)-one | UNII-3G8CFM4T9A | Aristololactam; Aristolactam | Benzo[f]-1,3-benzodioxolo[6,5,4-cd]indol-5(6H)-one, 8-methoxy- | Q-100130 | UNII-43DWT87QT7 | Benzo(f)-1,3-benzodio

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Aristololactam | 8-methoxy-[1, 3]dioxolo[4', 5':4, 5]benzo[1, 2, 3-cd]benzo[f]indol-5(6H)-one | UNII-3G8CFM4T9A | Aristololactam; Aristolactam | Benzo[f]-1, 3-benzodioxolo[6, 5, 4-cd]indol-5(6H)-one, 8-methoxy- | Q-100130 | UNII-43DWT87QT7 | Benzo(f)-1, 3-benzodio

Specifications & Purity

analytical standard

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 504756334
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756334
• Canonical Smiles: COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5
• IUPAC Name: 14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
• InChIKey: MXOKGWUJNGEKBH-UHFFFAOYSA-N
• INCHI: 1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19)
• Isomeric SMILES: COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5
• Molecular Weight: 293.27
• Reaxy-Rn: 307971
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=307971&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Aristolactams

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Aristolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aristolactams
• Alternative Parents: Phenanthrenes and derivatives Isoindolones Naphthalenes Benzodioxoles Indoles Isoindoles Anisoles Alkyl aryl ethers Pyrroles Heteroaromatic compounds Lactams Oxacyclic compounds Acetals Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aristolactam - Phenanthrene - Isoindolone - Naphthalene - Benzodioxole - Indole - Indole or derivatives - Isoindole - Isoindole or derivatives - Anisole - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Pyrrole - Lactam - Acetal - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aristolactams. These are phenanthrenic compounds containing a five-membered lactam ring and a 1,3-dioxolane ring fused to the phenanthrene ring system.
• 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

Associated Targets(Human)

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

Associated Targets(non-human)

P388 (20296 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): 234.4±25.7 °C
• Boil Point(°C): 463.9±34.0 °C(Predicted)
• Melt Point(°C): 319 °C
• Molecular Weight: 293.270 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 293.069 Da
• Monoisotopic Mass: 293.069 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 483.000
• 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