Cloforex , CAS No.14261-75-7

CAS: 14261-75-7 Cat. No.: C670932 Molecular Weight: 255.74

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

Storage

Room temperature

Specifications

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

Storage

Room temperature

Product Properties

• ALogP: 3.5

Names and Identifiers

• Canonical Smiles: CCOC(=O)NC(C)(C)CC1=CC=C(C=C1)Cl
• IUPAC Name: ethyl N-[1-(4-chlorophenyl)-2-methylpropan-2-yl]carbamate
• InChIKey: TZWKUQDQKPYNLL-UHFFFAOYSA-N
• 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)
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• 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.

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

Associated Targets(non-human)

Galc Galactocerebrosidase (11 Activities)

Discover Target: Galc

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

Mechanisms of Action

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

References

1. Zhihao Zhu, Ying Sun, Haijun Yu, Meng Li, Xingming Jie, Guodong Kang, Yiming Cao.  (2022)  Effect of polytetrafluoroethylene hollow fiber microstructure on formaldehyde carbonylation performance in membrane contactor.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2022.05.012]

2. Chen Cao, Guilin Liu, Feng Xin, Qian Lei, Xiaofei Qin, Yachen Yin, Honglin Chen, Atta Ullah.  (2021)  Analyses and rates of reactions influenced by water in synthesis of polyoxymethylene dimethyl ethers from trioxane and methylal.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2021.117136]

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,      [PMID:] [10.1021/acs.iecr.0c02488]

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).  [PMID:] [10.1007/s41981-020-00103-8]

5. Xiaofei Qin, Sen Lei, Xubin Zhang, Chen Cao, Feng Xin, Honglin Chen, Xiaoming Zhang, Yachen Yin, Guilian Wu.  (2020)  Formation kinetics of polyoxymethylene dimethyl ethers from methylal and trioxane with little water.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2020.06.011]

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,      [PMID:] [10.1021/acs.iecr.5b04177]