4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride

• ChemBase ID: 44453
• Molecular Formular: C18H24ClNO3
• Molecular Mass: 337.84106
• Monoisotopic Mass: 337.14447131
• SMILES: c1(ccc(cc1O)CCNC(CCc1ccc(cc1)O)C)O.Cl
• Canonical SMILES: CC(CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O.Cl
• InChI: InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H
• InChIKey: BQKADKWNRWCIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride
• IUPAC Traditional name: dobutamine hydrochloride
• Synonyms: Dobutamine hydrochloride; (±)-3,4-Dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-β-phenethylamine hydrochloride; Dobutamine hydrochloride; (±)-3,4-Dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-β-phenethylamine hydrochloride

Database IDs

• CAS Number: 49745-95-1; 52663-81-7
• EC Number: 256-464-1
• MDL Number: MFCD00153795
• PubChem SID: 24277772; 162049216
• PubChem CID: 65324

CALCULATED PROPERTIES

• Acid pKa: 10.141794
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.55885684
• LogD (pH = 7.4): 1.1584939
• Log P: 2.6162553
• Molar Refractivity: 88.3911 cm^3
• Polarizability: 34.158314 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-20/21/22
• Safety Statements: 22-26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H361
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Pharmacology Properties

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

Product Information

• Purity: >98%; ≥98%

DETAILS

MP Biomedicals - 02159780

Hydrochloride
β₁ -Adrenergic agonist.

Sigma Aldrich - D0676

Biochem/physiol Actions
β1-Adrenoceptor receptor agonist.