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Doxepin hydrochloride (mixture of isomers) - 10mM in DMSO, high purity , CAS No.1229-29-4
Potent monoamine receptor antagonist and reuptake inhibitor
Basic Description
Synonyms
Doxepin Hydrochloride | 1229-29-4 | Doxepin HCl | Adapin | (e)-doxepin hydrochloride | Doxepin (Hydrochloride) | 4698-39-9 | Curatin | Novoxapin | Silenor | Aponal | Toruan | DTXSID8045145 | (Z)-DoxepinHydrochloride | Doxepine hydrochloride | Novoxapin hydrochloride | MLS000069794 | 3U9A0
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
Potent monoamine receptor antagonist and reuptake inhibitor
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Doxepin hydrochloride is a highly potent Histamine H1 Receptor (histamine H1) antagonist. Doxepin hydrochloride also binds to histamine H4 receptor. Doxepin hydrochloride is an inhibitor of AR and mAChR M.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzoxepines
Subclass
Dibenzoxepines
Intermediate Tree Nodes
Not available
Direct Parent
Dibenzoxepines
Alternative Parents
Alkyl aryl ethers Benzenoids Trialkylamines Oxacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Dibenzoxepine - Alkyl aryl ether - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Ether - Oxacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Hydrochloride - Aromatic heteropolycyclic compound
Description
This 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
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
INCHI
InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;
InChIKey
MHNSPTUQQIYJOT-SJDTYFKWSA-N
Smiles
CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31.Cl
Isomeric SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31.Cl
Molecular Weight
315.84
Reaxy-Rn
5463221
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5463221&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
188 °C
Molecular Weight
315.800 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
315.139 Da
Monoisotopic Mass
315.139 Da
Topological Polar Surface Area
12.500 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
363.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
2
Citations of This Product
1.
Xia Ou, Zhong Zhang, Li Lin, Yan Du, Yu Tang, Yaotai Wang, Jianzhong Zou.
(2023)
Tumor-homing bacterium-adsorbed liposomes encapsulating perfluorohexane/doxorubicin enhance pulsed-focused ultrasound for tumor therapy. RSC Advances,
13
(28):
(19065-19078).
2.
Danyi Lu, Qian Xie, Baojian Wu.
(2017)
N-glucuronidation catalyzed by UGT1A4 and UGT2B10 in human liver microsomes: Assay optimization and substrate identification. JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,
145
(692).
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2 Citations