bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol); sulfuric acid

• ChemBase ID: 104670
• Molecular Formular: C24H40N2O10S
• Molecular Mass: 548.6468
• Monoisotopic Mass: 548.24036649
• SMILES: CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OC(c1cc(O)cc(c1)O)CNC(C)(C)C.OC(c1cc(O)cc(c1)O)CNC(C)(C)C
• InChI: InChI=1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)
• InChIKey: KFVSLSTULZVNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol); sulfuric acid
• IUPAC Traditional name: sulfuric acid; bis(terbutaline)
• Synonyms: Terbutaline Sulfate; 2-t-Butylamino-1-(3,5-dihydroxyphenyl)ethanol; Terbutaline hemisulfate salt; 2-t-Butylamino-1-[3,5-dihydroxyphenyl]ethanol; TERBUTALINE HEMISULFATE SALT

Database IDs

• CAS Number: 23031-32-5
• EC Number: 245-386-3
• MDL Number: MFCD00079584
• PubChem SID: 162091685; 24278729
• PubChem CID: 441334

CALCULATED PROPERTIES

• Acid pKa: 8.85872
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.8226097
• LogD (pH = 7.4): -0.726437
• Log P: 0.44103742
• Molar Refractivity: 63.0359 cm^3
• Polarizability: 24.725668 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DN9000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-42/43
• Safety Statements: 26-36
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334-H361
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Pharmacology Properties

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

Product Information

• Salt Data: Sulfate

DETAILS

MP Biomedicals - 02156747

Hemisulfate Salt

Sigma Aldrich - T2528

Biochem/physiol Actions
β-adrenoceptor agonist; bronchodilator.