2-hydroxy-5-{2-[(2-hydroxy-3-{4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy}propyl)amino]ethoxy}benzamide; methanesulfonic acid

• ChemBase ID: 131645
• Molecular Formular: C24H29F3N4O8S
• Molecular Mass: 590.5692696
• Monoisotopic Mass: 590.16581957
• SMILES: Cn1cc(nc1c1ccc(cc1)OCC(CNCCOc1ccc(c(c1)C(=O)N)O)O)C(F)(F)F.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.OC(COc1ccc(cc1)c1nc(cn1C)C(F)(F)F)CNCCOc1ccc(c(c1)C(=O)N)O
• InChI: InChI=1S/C23H25F3N4O5.CH4O3S/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33;1-5(2,3)4/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33);1H3,(H,2,3,4)
• InChIKey: VFPOVCXWKBYDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{2-[(2-hydroxy-3-{4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy}propyl)amino]ethoxy}benzamide; methanesulfonic acid
• IUPAC Traditional name: 2-hydroxy-5-{2-[(2-hydroxy-3-{4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy}propyl)amino]ethoxy}benzamide; methanesulfonic acid
• Synonyms: (±)-2-Hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propyl] amino]ethoxy]-benzamide methanesulfonate salt; CGP-20712A methanesulfonate salt

Database IDs

• CAS Number: 105737-62-0
• MDL Number: MFCD00798870
• PubChem SID: 162225922; 24278787
• PubChem CID: 10008573

CALCULATED PROPERTIES

• Acid pKa: 8.3835125
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.1166678
• LogD (pH = 7.4): 1.6899054
• Log P: 2.3754811
• Molar Refractivity: 131.3744 cm^3
• Polarizability: 46.056408 Å^3
• Polar Surface Area: 131.86 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble100 mg/mL; H2O: >10 mg/mL
• Apperance: white to off-white solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... ADRB1(153)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - C231

Biochem/physiol Actions
CGP-20712A methanesulfonate salt is a selective β1-adrenoceptor antagonist.
Caution
Product is hygroscopic
Legal Information
Sold exclusively with the permission of Ciba-Geigy.