Clorprenaline solution - analytical standard, 1.05mg/ml in Methanol , CAS No.6933-90-0

CAS: 6933-90-0 Cat. No.: C119870 分子式: C₁₁H₁₆ClNO·HCl 分子量: 250.16

GRADE & PURITY Analytical standard, 1.05mg/ml in Methanol

Synonyms

O-CHLORO-.ALPHA.((ISOPROPYLAMINO)METHYL)BENZYL ALCOHOL HYDROCHLORIDE | clorprenaline hydrochloride | HY-B1347 | DTXCID3026699 | Isoprophenamine | ANHYDROUS CLORPRENALINE HYDROCHLORIDE | s4135 | 1-(2-Chlorophenyl)-2-(isopropylamino)ethanol hydrochloride |

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

同義語

O-CHLORO-.ALPHA.((ISOPROPYLAMINO)METHYL)BENZYL ALCOHOL HYDROCHLORIDE | clorprenaline hydrochloride | HY-B1347 | DTXCID3026699 | Isoprophenamine | ANHYDROUS CLORPRENALINE HYDROCHLORIDE | s4135 | 1-(2-Chlorophenyl)-2-(isopropylamino)ethanol hydrochloride |

仕様と純度

analytical standard, 1.05mg/ml in Methanol

保管条件

Protected from light,Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

パブケム・シド

528773619

カノニカル・スマイル

CC(C)NCC(C1=CC=CC=C1Cl)O.Cl

IUPAC Name

1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride

InChIKey

CPCPUCRSKRHVAH-UHFFFAOYSA-N

INCHI

1S/C11H16ClNO.ClH/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12;/h3-6,8,11,13-14H,7H2,1-2H3;1H

異性体SMILES

CC(C)NCC(C1=CC=CC=C1Cl)O.Cl

代替CAS番号

3811-25-4（free）

分子量

250.16

Reaxy-Rn

3724010

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3724010&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aralkylamines Aryl chlorides Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - 1,2-aminoalcohol - Secondary alcohol - Secondary amine - Secondary aliphatic amine - Aromatic alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Alcohol - Organopnictogen compound - Amine - Organic oxygen compound - Hydrochloride - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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（非人間）

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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: 250.160 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 249.069 Da
• Monoisotopic Mass: 249.069 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 163.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3