1-(4-amino-3,5-dibromophenyl)-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethan-1-ol hydrochloride

• ChemBase ID: 157698
• Molecular Formular: C12H19Br2ClN2O
• Molecular Mass: 402.55306
• Monoisotopic Mass: 399.95526492
• SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Br)N)Br)O.Cl
• Canonical SMILES: OC(c1cc(Br)c(c(c1)Br)N)CNC(C)(C)C.Cl
• InChI: InChI=1S/C12H18Br2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
• InChIKey: XGPFKIAOVSGRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dibromophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(4-amino-3,5-dibromophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethanol hydrochloride
• Synonyms: 1-(4-Amino-3,5-dibromophenyl)-2-tert-butyl-d9-aminoethanol hydrochloride; Brombuterol-(tert-butyl-d9) hydrochloride; 4-Amino-3,5-dibromo-α-[[(1,1-dimethylethyl-d9)amino]methyl]benzenemethanol; 1-(4-Amino-3,5-dibromophenyl)-2-(tert-butylamino-d9)ethanol; Bromobuterol-d9; Brombuterol-d9 Hydrochloride

Database IDs

• MDL Number: MFCD20264918
• PubChem SID: 162251835
• PubChem CID: 71312592

CALCULATED PROPERTIES

• Acid pKa: 14.0987425
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.52890515
• LogD (pH = 7.4): 0.4442667
• Log P: 2.6637986
• Molar Refractivity: 79.0201 cm^3
• Polarizability: 30.346546 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+9

Safety Information

• German water hazard class: 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12D9H9Br2N2O · HCl

DETAILS

Sigma Aldrich - 35396

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - B678537

Labelled Brombuterol (B678535). Brombuterol was detected as a β-agonist residue in foodstuffs sourced from animal meats.

REFERENCES

• Shelver, W., et al.: J. Immunoassay, 21, 1 (2000)
• Smith, D., et al.: J. Anim. Sci., 80, 1240 (2000)
• Shelver, W., et al.: J. Agric. Food Chem., 51, 3715 (2000)