5-hydroxymethyl Tolterodine (PNU 200577, 5-HMT, 5-HM) - ≥99% , CAS No.207679-81-0

CAS: 207679-81-0 Cat. No.: H129983 Molecular Weight: 341.49 EC Number: 801-894-2

GRADE & PURITY ≥99%

Synonyms

Desfesoterodine | NCGC00346585-01 | (R)-2-(3-(Diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenol | AMY14591 | Benzenemethanol, 3-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-hydroxy- | HY-76569 | (R)-2-[3-(Diisopropylamino)-1-phenylpropyl]-4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Desfesoterodine | NCGC00346585-01 | (R)-2-(3-(Diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenol | AMY14591 | Benzenemethanol, 3-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-hydroxy- | HY-76569 | (R)-2-[3-(Diisopropylamino)-1-phenylpropyl]-4

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

(R)-5-Hydroxymethyl Tolterodine is a potent and selective muscarinic receptor antagonist with a Kb and a pA2 of 0.84 nM and 9.14, respectively. (R)-5-Hydroxymethyl Tolterodine is a major pharmacologically active metabolite of tolterodine.

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504764907
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764907
• Canonical Smiles: CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C
• IUPAC Name: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
• InChIKey: DUXZAXCGJSBGDW-HXUWFJFHSA-N
• INCHI: 1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1
• Isomeric SMILES: CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C
• Molecular Weight: 341.49
• Reaxy-Rn: 13260616
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13260616&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzyl alcohols Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Trialkylamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Benzyl alcohol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Tertiary amine - Tertiary aliphatic amine - Amine - Alcohol - Primary alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

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

• Solubility: 68 mg/mL in DMSO or Ethanol, insoluble in water
• Molecular Weight: 341.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 341.235 Da
• Monoisotopic Mass: 341.235 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 357.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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