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Aristolactam I - Analytical reference, high purity , CAS No.13395-02-3
Basic Description
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 Temp
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
Taxonomic Classification
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504756334
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504756334
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
INCHI
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)
InChIKey
MXOKGWUJNGEKBH-UHFFFAOYSA-N
Smiles
COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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L2417371