4-{1-hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol; methanesulfonic acid

• ChemBase ID: 134055
• Molecular Formular: C14H25NO6S
• Molecular Mass: 335.4164
• Monoisotopic Mass: 335.14025853
• SMILES: CCC(C(c1ccc(c(c1)O)O)O)NC(C)C.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CCC(C(c1ccc(c(c1)O)O)O)NC(C)C
• InChI: InChI=1S/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4)
• InChIKey: SOYAGMVKMXZVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol; methanesulfonic acid
• IUPAC Traditional name: isoetharine; methanesulfonic acid
• Synonyms: 4-[1-Hydroxy-2-[(1-methylethyl)amino]butyl]-1,2-benzenediol mesylate salt; Isoetharine mesylate salt; isoetharine mesylate

Database IDs

• CAS Number: 7279-75-6
• EC Number: 230-695-8
• MDL Number: MFCD00133422
• PubChem SID: 162228332; 24278491
• PubChem CID: 23702

CALCULATED PROPERTIES

• Acid pKa: 10.005785
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.1862651
• LogD (pH = 7.4): -0.22287796
• Log P: 1.0474801
• Molar Refractivity: 67.3405 cm^3
• Polarizability: 26.567184 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others
• Gene Information: human ... ADRB1(153), ADRB2(154), ADRB3(155)

Product Information

• Salt Data: mesylate

DETAILS

Sigma Aldrich - I3639

Biochem/physiol Actions
β-Adrenergic receptor agonist; bronchodilator.