4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetate hydrochloride

• ChemBase ID: 104379
• Molecular Formular: C16H26ClNO3
• Molecular Mass: 315.83554
• Monoisotopic Mass: 315.16012138
• SMILES: Cl.CC(C)c1c(OCCN(C)C)cc(C)c(OC(=O)C)c1
• Canonical SMILES: CN(CCOc1cc(C)c(cc1C(C)C)OC(=O)C)C.Cl
• InChI: InChI=1S/C16H25NO3.ClH/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6;/h9-11H,7-8H2,1-6H3;1H
• InChIKey: IPWGSXZCDPTDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetate hydrochloride
• IUPAC Traditional name: moxisylyte hydrochloride
• Synonyms: 4-(2-Dimethylaminoethoxy)-5-isopropyl-2-methylphenyl acetate hydrochloride; Moxisylyte hydrochloride; 4-Dimethylaminoethoxy-5-isopropyl-2-methylphenyl acetate; MOXISYLYTE

Database IDs

• CAS Number: 54-32-0; 964-52-3
• EC Number: 213-519-4; 200-204-1
• MDL Number: MFCD00079445
• PubChem SID: 24278554; 162092478
• PubChem CID: 6420039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.115115054
• LogD (pH = 7.4): 1.7918371
• Log P: 3.1999106
• Molar Refractivity: 80.9047 cm^3
• Polarizability: 31.533007 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble50 mg/mL
• Apperance: off-white powder
• Melting Point: 208-210

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: FI1600000; SL1204950
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146)

Product Information

• Purity: >99% (TLC)

DETAILS

MP Biomedicals - 02155735

(4-Dimethylaminoethoxy-5-isopropyl-2-methylphenyl acetate) Hydrochloride

Sigma Aldrich - M5154

Biochem/physiol Actions
α1-adrenoceptor antagonist; peripheral vasodilator.