Clorprenaline solution - analytical standard, 1.00mg/ml in Methanol , CAS No.6933-90-0

CAS: 6933-90-0 Cat. No.: C409348 Molecular Weight: 250.16

GRADE & PURITY Analytical standard, 1.00mg/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

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 |

Specifications & Purity

analytical standard, 1.00mg/ml in Methanol

Storage

Protected from light, Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(C)NCC(C1=CC=CC=C1Cl)O.Cl
• Alternate CAS: 3811-25-4（free）
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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

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