AVE3085 - Moligand™,≥99% , CAS No.450348-85-3

CAS: 450348-85-3 Cat. No.: A649013 Formula: C₁₇H₁₃F₂NO₃ Molecular Weight: 317.29 PubChem CID: 3510704

GRADE & PURITY Moligand™, ≥99%

Synonyms

AKOS040741187 | Z2273249951 | UNII-GWD67BMF7L | MS-24681 | 1,3-BENZODIOXOLE-5-CARBOXAMIDE, N-(2,3-DIHYDRO-1H-INDEN-2-YL)-2,2-DIFLUORO- | AVE3085 | AVE-3085 | AVE 3085 | SCHEMBL611278 | AB00019844-01 | OKCJNSDIVCXYAL-UHFFFAOYSA-N | GWD67BMF7L | 1,3-Bezodio

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS040741187 | Z2273249951 | UNII-GWD67BMF7L | MS-24681 | 1,3-BENZODIOXOLE-5-CARBOXAMIDE, N-(2,3-DIHYDRO-1H-INDEN-2-YL)-2,2-DIFLUORO- | AVE3085 | AVE-3085 | AVE 3085 | SCHEMBL611278 | AB00019844-01 | OKCJNSDIVCXYAL-UHFFFAOYSA-N | GWD67BMF7L | 1,3-Bezodio

Specifications & Purity

Moligand™,≥99%

Biochemical and Physiological Mechanisms

AVE3085 is a potent endothelial nitric oxide synthase enhancer, used for cardiovascular disease treatment.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ACTIVATOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1C(CC2=CC=CC=C21)NC(=O)C3=CC4=C(C=C3)OC(O4)(F)F
• IUPAC Name: N-(2,3-dihydro-1H-inden-2-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
• InChIKey: OKCJNSDIVCXYAL-UHFFFAOYSA-N
• INCHI: 1S/C17H13F2NO3/c18-17(19)22-14-6-5-12(9-15(14)23-17)16(21)20-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H,20,21)
• Isomeric SMILES: C1C(CC2=CC=CC=C21)NC(=O)C3=CC4=C(C=C3)OC(O4)(F)F
• Alternate CAS: 450348-85-3
• PubChem CID: 3510704
• MeSH Entry Terms: 2,2-difluorobenzo(1,3)dioxole-5-carboxylic acid indan-2-ylamide;AVE 3085;AVE-3085;AVE3085
• Molecular Weight: 317.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Indanes Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Indane - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (787.92 mM; Need ultrasonic)
• Molecular Weight: 317.290 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 317.086 Da
• Monoisotopic Mass: 317.086 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 459.000
• 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

Frequently Asked Questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 450348-85-3, the molecular formula is C17H13F2NO3, and the molecular weight is 317.29 g/mol. InChIKey OKCJNSDIVCXYAL-UHFFFAOYSA-N.