4-(3-{[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl)phenol hydrochloride

• ChemBase ID: 157130
• Molecular Formular: C18H24ClNO3
• Molecular Mass: 337.84106
• Monoisotopic Mass: 337.14447131
• SMILES: CC(CCc1ccc(cc1)O)NCC(c1ccc(cc1)O)O.Cl
• Canonical SMILES: CC(NCC(c1ccc(cc1)O)O)CCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H
• InChIKey: JHGSLSLUFMZUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl)phenol hydrochloride; 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol hydrochloride
• IUPAC Traditional name: ractopamine hydrochloride; 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol hydrochloride
• Synonyms: 4-{3-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]aminobutylphenol hydrochloride; Ractopamine hydrochloride; 4-Hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]benzenemethanol Hydrochloride; EL 737; LY 031537; LY O31537; Optaflexx; Paylean; Topmax 9; rac Ractopamine Hydrochloride; ractopamine hydrochloride; 4-{3-[2-羟基-2-(4-羟苯基)乙基]氨基丁基酚 盐酸盐; 莱克多巴胺 盐酸盐

Database IDs

• CAS Number: 90274-24-1
• EC Number: 415-170-5
• MDL Number: MFCD07781271
• PubChem SID: 24861015; 162251267
• PubChem CID: 14010333

CALCULATED PROPERTIES

• Acid pKa: 9.194441
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.031192234
• LogD (pH = 7.4): 0.88175666
• Log P: 2.2040715
• Molar Refractivity: 87.6177 cm^3
• Polarizability: 34.245678 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 162-164°C

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-43
• Safety Statements: 24-26-37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Target: Others

Product Information

• Grade: VETRANAL™, analytical standard
• Salt Data: hydrochloride
• Empirical Formula (Hill Notation): C18H23NO3 · HCl

DETAILS

Sigma Aldrich - 34198

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706019, T706030, T706020
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - R071400

A β-Adrenergic agonist. A repartitioning agent.

REFERENCES

• Eisemann, J.H., et al.: J. Nutr., 128, 504 (1998)
• Shelver, W.L., et al.: J. Agric. Food Chem., 48, 4020 (1998)
• Apple, J.K., et al.: J. Anim. Sci., 86, 2711 (1998)