Hydroxypropranolol-d7 hydrochloride , CAS No.1219804-03-1

CAS: 1219804-03-1 Cat. No.: H1243440 Molecular Weight: 318.85 PubChem CID: 49849707

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)O)O.Cl
• IUPAC Name: 4-[3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]naphthalen-1-ol;hydrochloride
• InChIKey: ROUJENUXWIFONU-BGKGEVRXSA-N
• INCHI: 1S/C16H21NO3.ClH/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16;/h3-8,11-12,17-19H,9-10H2,1-2H3;1H/i1D3,2D3,11D
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])NCC(COC1=CC=C(C2=CC=CC=C21)O)O.Cl
• PubChem CID: 49849707
• Molecular Weight: 318.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols 1,2-aminoalcohols Dialkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthol - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Ether - Secondary amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Amine - Organic oxygen compound - Alcohol - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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

• Molecular Weight: 318.840 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 318.173 Da
• Monoisotopic Mass: 318.173 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 285.000
• Isotope Atom Count: 7
• 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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