HX 600 - ≥99% , CAS No.172705-89-4

CAS: 172705-89-4 Cat. No.: H1328410 PubChem CID: 128016

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1(CCC(C2=C1C=C3C(=C2)N(C4=CC=CC=C4N=C3C5=CC=C(C=C5)C(=O)O)C)(C)C)C
• IUPAC Name: 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
• InChIKey: DLFBCHSYAZBTSS-UHFFFAOYSA-N
• INCHI: 1S/C29H30N2O2/c1-28(2)14-15-29(3,4)22-17-25-20(16-21(22)28)26(18-10-12-19(13-11-18)27(32)33)30-23-8-6-7-9-24(23)31(25)5/h6-13,16-17H,14-15H2,1-5H3,(H,32,33)
• Isomeric SMILES: CC1(CCC(C2=C1C=C3C(=C2)N(C4=CC=CC=C4N=C3C5=CC=C(C=C5)C(=O)O)C)(C)C)C
• Alternate CAS: 172705-89-4
• PubChem CID: 128016
• MeSH Entry Terms: 4-(5H-2,3-(2,5-dimethyl-2,5-hexano)-5-methyldibenzo(b,e)(1,4)-diazepin-11-yl)benzoic acid;4-(7,8,9,10-tetrahydro-5,7,7,10,10-pentamethyl-5H-benzo(b)naphtho(2,3-e)(1,4)diazepin-12-yl)benzoic acid;HX 600;HX-600;HX600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass Dibenzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Dibenzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzodiazepines
• Alternative Parents: Alkyldiarylamines 1,4-benzodiazepines Tetralins Benzoic acids Benzoyl derivatives Ketimines Amino acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzodiazepine - Alkyldiarylamine - 1,4-benzodiazepine - Tetralin - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Amino acid - Ketimine - Amino acid or derivatives - Tertiary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Imine - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzodiazepines. These are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine 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: 438.600 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 438.231 Da
• Monoisotopic Mass: 438.231 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 778.000
• 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