MN-305 , CAS No.137275-80-0

CAS: 137275-80-0 Cat. No.: M1318732 Molecular Weight: 379.8

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: C1[C@@H](OC2=CC=CC=C2O1)CNCCCOC3=CC4=C(C=C3)OCO4.Cl
• IUPAC Name: 3-(1,3-benzodioxol-5-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine;hydrochloride
• InChIKey: GGNCUSDIUUCNKE-RSAXXLAASA-N
• INCHI: 1S/C19H21NO5.ClH/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17;/h1-2,4-7,10,15,20H,3,8-9,11-13H2;1H/t15-;/m0./s1
• Molecular Weight: 379.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Benzodioxoles Alkyl aryl ethers Para dioxins Benzenoids Oxacyclic compounds Dialkylamines Acetals Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Benzodioxole - Alkyl aryl ether - Benzenoid - Para-dioxin - Acetal - Oxacycle - Secondary aliphatic amine - Secondary amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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

• Molecular Weight: 379.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 379.119 Da
• Monoisotopic Mass: 379.119 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 409.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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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