Dibenzepine HCl - ≥99% , CAS No.315-80-0

CAS: 315-80-0 Cat. No.: D336337 Formula: C16H17N3O•HCl Molecular Weight: 303.793646 EC Number: 206-255-6

GRADE & PURITY ≥99%

Synonyms

(E)-2-HEXENAL DIETHYL ACETAL [FHFI] | 10-(2-(dimethylamino)ethyl)-5-methyl-5H-dibenzo[b,e][1,4]diazepin-11(10H)-one hydrochloride | BDBM50020706 | Dibenzepin hydrochloride (JAN/USAN) | NSC169412 | NSC-169412 | Tox21_111784 | 10-(2-(Dimethylamino)ethyl)-5,

Storage

Room temperature

Shipped In

Normal

Overview

Dibenzepine HCl is a tricyclic antidepressant used in the treatment of depression especially endogenous depression.

Specifications

Synonyms

(E)-2-HEXENAL DIETHYL ACETAL [FHFI] | 10-(2-(dimethylamino)ethyl)-5-methyl-5H-dibenzo[b,e][1,4]diazepin-11(10H)-one hydrochloride | BDBM50020706 | Dibenzepin hydrochloride (JAN/USAN) | NSC169412 | NSC-169412 | Tox21_111784 | 10-(2-(Dimethylamino)ethyl)-5,

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Product Properties

pKa

pKa: 8.25

Names and Identifiers

Canonical Smiles

CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C.Cl

IUPAC Name

5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride

InChIKey

RJPZIQRLRMWPRF-UHFFFAOYSA-N

INCHI

1S/C18H21N3O.ClH/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22;/h4-11H,12-13H2,1-3H3;1H

Isomeric SMILES

CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C.Cl

RTECS

HP2625000

Molecular Weight

303.793646

Reaxy-Rn

4054549

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4054549&ln=

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 1,4-diazepines Benzenoids Vinylogous amides Tertiary carboxylic acid amides Trialkylamines Lactams Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzodiazepine - Alkyldiarylamine - 1,4-benzodiazepine - Tertiary aliphatic/aromatic amine - Para-diazepine - Benzenoid - Tertiary carboxylic acid amide - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Organic salt - Organic chloride salt - Organic oxygen compound - 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

Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (25 mg/ml), ethanol, and chloroform.
• Boil Point(°C): 451.7° C at 760 mmHg (Predicted)
• Melt Point(°C): 238-241° C
• Molecular Weight: 331.800 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 331.145 Da
• Monoisotopic Mass: 331.145 Da
• Topological Polar Surface Area: 26.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 398.000
• 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: 2

XLogP3

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 315-80-0, the molecular formula is C16H17N3O?HCl, and the molecular weight is 303.793646 g/mol. InChIKey RJPZIQRLRMWPRF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.