Clobutinol Hydrochloride - Moligand™,≥99% , CAS No.1215-83-4

CAS: 1215-83-4 Cat. No.: C1055240 Molecular Weight: 292.24 EC Number: 214-931-7

GRADE & PURITY Moligand™, ≥99%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥99%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O.Cl
• IUPAC Name: 1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol;hydrochloride
• InChIKey: ZMROYCGIWPNZNJ-UHFFFAOYSA-N
• INCHI: 1S/C14H22ClNO.ClH/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12;/h5-8,11,17H,9-10H2,1-4H3;1H
• Isomeric SMILES: CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O.Cl
• Alternate CAS: 14860-49-2（free）
• Molecular Weight: 292.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Phenylpropanes Chlorobenzenes Aralkylamines Aryl chlorides Tertiary alcohols 1,3-aminoalcohols Trialkylamines Organopnictogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Phenylpropane - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - 1,3-aminoalcohol - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrochloride - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 292.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 291.116 Da
• Monoisotopic Mass: 291.116 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 226.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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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