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2-Chloro-11-(4-methylpiperazino)dibenz(b,f)oxepin , CAS No.22013-22-5

CAS: 22013-22-5 Cat. No.: C667887 Molecular Weight: 326.8
COA
2-Chloro-11-(4-methylpiperazino)dibenz(b,f)oxepin - CAS No(22013-22-5) by Aladdin Scientific
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Synonyms
3Y353LOH79 | 2-Chloro-11-(4-methylpiperazino)dibenz(b,f)oxepin | UNII-3Y353LOH79 | 2-Chloro-11-(4-methylpiperazino)dibenz[b,f]oxepin | Piperazine, 1-(8-chlorodibenz(b,f)oxepin-10-yl)-4-methyl- | 2-CMDO | NCGC00024788-01 | Tocris-0782 | Biomol-NT_000046 |
Storage
Room temperature
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1mg
C667887-1mg
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5mg
C667887-5mg
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SDS
Safety data
COA
Certificate
DS
Datasheet
SP
Spec sheet
Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews
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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
3Y353LOH79 | 2-Chloro-11-(4-methylpiperazino)dibenz(b, f)oxepin | UNII-3Y353LOH79 | 2-Chloro-11-(4-methylpiperazino)dibenz[b, f]oxepin | Piperazine, 1-(8-chlorodibenz(b, f)oxepin-10-yl)-4-methyl- | 2-CMDO | NCGC00024788-01 | Tocris-0782 | Biomol-NT_000046 |
Storage
Room temperature
Product Properties
ALogP4.2
Names and Identifiers
Canonical SmilesCN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
IUPAC Name1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
InChIKeyOTKUTGIVEREJLL-UHFFFAOYSA-N
INCHI1S/C19H19ClN2O/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11H2,1H3
Isomeric SMILES CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
Molecular Weight 326.8
Reaxy-Rn 565603
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=565603&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassBenzoxepines
SubclassDibenzoxepines
Intermediate Tree Nodes Not available
Direct ParentDibenzoxepines
Alternative Parents Diarylethers  N-methylpiperazines  Benzenoids  Aryl chlorides  Trialkylamines  Oxacyclic compounds  Enamines  Azacyclic compounds  Organopnictogen compounds  Organochlorides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Dibenzoxepine - Diaryl ether - N-methylpiperazine - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ether - Enamine - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as dibenzoxepines. These are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
DRD2 Tclin D(2) dopamine receptor (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
DRD4 Tchem D(4) dopamine receptor (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
DRD2 Tclin Dopamine D2 receptor (23596 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD4 Tchem Dopamine D4 receptor (7907 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLK Tbio DNA polymerase kappa (8653 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD2 Tclin Dopamine receptors; D2 & D4 (375 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Hrh4 Histamine H4 receptor (388 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
lef Anthrax lethal factor (7585 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mapt Microtubule-associated protein tau (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrm1 Muscarinic acetylcholine receptor (3770 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Drd5 Dopamine receptor (1304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Htr3a Serotonin 3 (5-HT3) receptor (1834 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight326.800 g/mol
XLogP34.200
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass326.119 Da
Monoisotopic Mass326.119 Da
Topological Polar Surface Area15.700 Ų
Heavy Atom Count23
Formal Charge0
Complexity447.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

Customer Reviews

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