Nerisopam , CAS No.102771-12-0

CAS: 102771-12-0 Cat. No.: N1347382 Molecular Weight: 309.4

Storage

Store at -20°C

Shipped In

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Specifications

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.

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC=C(C=C3)N
• IUPAC Name: 4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline
• InChIKey: WWQDEXGFYVSTCX-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O2/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-4-6-14(19)7-5-12/h4-7,9-10H,8,19H2,1-3H3
• Molecular Weight: 309.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: Anisoles Aniline and substituted anilines Alkyl aryl ethers Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Anisole - Aniline or substituted anilines - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Primary amine - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two 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

• Molecular Weight: 309.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 309.148 Da
• Monoisotopic Mass: 309.148 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 469.000
• 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