Trioxifene mesylate , CAS No.68307-81-3

CAS: 68307-81-3 Cat. No.: T976347 Formule: C₃₁H₃₅NO₆S Poids moléculaire: 549.700

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3CC2)C(=O)C4=CC=C(C=C4)OCCN5CCCC5.CS(=O)(=O)O

IUPAC Name

methanesulfonic acid;[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

InChIKey

RAHJASYQAFJPFD-UHFFFAOYSA-N

INCHI

1S/C30H31NO3.CH4O3S/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31;1-5(2,3)4/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3;1H3,(H,2,3,4)

Poids moléculaire

549.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Phenylnaphthalenes Naphthalenecarboxylic acids and derivatives Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl ketones Anisoles Alkyl aryl ethers N-alkylpyrrolidines Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Linear 1,7-diphenylheptane skeleton - Phenylnaphthalene - 1-naphthalenecarboxylic acid or derivatives - Naphthalene - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Aryl ketone - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Ketone - Organoheterocyclic compound - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 549.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 549.219 Da
• Monoisotopic Mass: 549.219 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 788.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

XLogP3

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 68307-81-3, the molecular formula is C31H35NO6S, and the molecular weight is 549.700 g/mol. InChIKey RAHJASYQAFJPFD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.