5-(1-hydroxy-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethyl)benzene-1,3-diol

• ChemBase ID: 178165
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1c(cc(cc1C(CNC(C)(C)C)O)O)O
• Canonical SMILES: OC(c1cc(O)cc(c1)O)CNC(C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
• InChIKey: XWTYSIMOBUGWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)benzene-1,3-diol
• IUPAC Traditional name: 5-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)benzene-1,3-diol
• Synonyms: 2-tert-Butylamino-d9-1-(3,5-dihydroxyphenyl)ethanol; Brethaire-d9; Brethine-d9; Butaliret-d9; Monovent-d9; Terbasmin-d9; Terbul-d9; Terbutaline-d9

Database IDs

• CAS Number: 1189658-09-0
• PubChem SID: 164234075
• PubChem CID: 45040471

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Tan to Light Brown Solid
• Melting Point: 99-102°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T109752

A B-Adrenergic receptor agonist. A Bronchodilator.

REFERENCES

• Akhtar, S., et al.: J. Vet. Pharmacol. Ther., 21, 388 (1998)
• Kasprowicz, D.J., et al.: J. Immunol., 165, 680 (2000)