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Cloforex , CAS No.14261-75-7
Basic Description
Synonyms
CLOFOREX | Ethyl (p-chloro-alpha,alpha-dimethylphenethyl)carbamate | UNII-2QJT5ZC1L6 | DTXSID7048794 | DTXCID7028720 | D 237 | CLOFOREX [WHO-DD] | Frenapyl; Lipociden; Oberex; Vidipon; Zeisin | CAS-14261-75-7 | Cloforex [INN] | CLOFOREX [MI] | D-237 | Tox
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenethylamines
Intermediate Tree Nodes
Not available
Direct Parent
Amphetamines and derivatives
Alternative Parents
Phenylpropanes Chlorobenzenes Aryl chlorides Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Amphetamine or derivatives - Phenylpropane - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
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
ethyl N-[1-(4-chlorophenyl)-2-methylpropan-2-yl]carbamate
INCHI
InChI=1S/C13H18ClNO2/c1-4-17-12(16)15-13(2,3)9-10-5-7-11(14)8-6-10/h5-8H,4,9H2,1-3H3,(H,15,16)
InChIKey
TZWKUQDQKPYNLL-UHFFFAOYSA-N
Smiles
CCOC(=O)NC(C)(C)CC1=CC=C(C=C1)Cl
Isomeric SMILES
CCOC(=O)NC(C)(C)CC1=CC=C(C=C1)Cl
Molecular Weight
255.74
Reaxy-Rn
2941047
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2941047&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
255.740 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
5
Exact Mass
255.103 Da
Monoisotopic Mass
255.103 Da
Topological Polar Surface Area
38.300 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
248.000
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
Citations of This Product
1.
Zhihao Zhu, Ying Sun, Haijun Yu, Meng Li, Xingming Jie, Guodong Kang, Yiming Cao.
(2023)
Effect of polytetrafluoroethylene hollow fiber microstructure on formaldehyde carbonylation performance in membrane contactor. CHINESE JOURNAL OF CHEMICAL ENGINEERING,
55
(148).
2.
Chen Cao, Guilin Liu, Feng Xin, Qian Lei, Xiaofei Qin, Yachen Yin, Honglin Chen, Atta Ullah.
(2022)
Analyses and rates of reactions influenced by water in synthesis of polyoxymethylene dimethyl ethers from trioxane and methylal. CHEMICAL ENGINEERING SCIENCE,
248
(117136).
3.
Chaofeng Zhang, Yaozong Yang, Linfeng Li, Jiandong Zhang, Shuangping Huang, Ruifeng Li.
(2020)
Ionic Liquid Encapsulated in MIL-100(Fe): A Green Catalyst for Synthesis of Polyoxymethylene Dimethyl Ethers from Methanol and Trioxane. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,
59
(39):
(17094–17102).
4.
Zhu Zhihao, Kang Guodong, Yu Sha, Qin Yitian, Sun Ying, Cao Yiming.
(2020)
Process intensification in carbonylation of formaldehyde with active and passive enhancement methods. Journal of Flow Chemistry,
10
(4):
(605-613).
5.
Xiaofei Qin, Sen Lei, Xubin Zhang, Chen Cao, Feng Xin, Honglin Chen, Xiaoming Zhang, Yachen Yin, Guilian Wu.
(2021)
Formation kinetics of polyoxymethylene dimethyl ethers from methylal and trioxane with little water. CHINESE JOURNAL OF CHEMICAL ENGINEERING,
33
(139).
6.
Yajuan Wu, Zhen Li, Chungu Xia.
(2016)
Silica-Gel-Supported Dual Acidic Ionic Liquids as Efficient Catalysts for the Synthesis of Polyoxymethylene Dimethyl Ethers. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,
55
(7):
(1859–1865).
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6 Citations