Cloforex , CAS No.14261-75-7

CAS: 14261-75-7 Cat. No.: C670932 分子式: C₁₃H₁₈ClNO₂ 分子量: 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

同義語

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

保管条件

Room temperature

製品の性質

ALogP

3.5

名前と識別子

カノニカル・スマイル

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)

異性体SMILES

CCOC(=O)NC(C)(C)CC1=CC=C(C=C1)Cl

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

Galc Galactocerebrosidase (11 Activities)

Discover Target: Galc

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 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