1-(4-amino-3-bromo-5-chlorophenyl)-2-(tert-butylamino)ethan-1-ol hydrochloride

• ChemBase ID: 157699
• Molecular Formular: C12H19BrCl2N2O
• Molecular Mass: 358.10206
• Monoisotopic Mass: 356.0057806
• SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Br)N)Cl)O.Cl
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)Br)N)CNC(C)(C)C.Cl
• InChI: InChI=1S/C12H18BrClN2O.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: OWADKUMVZPHSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3-bromo-5-chlorophenyl)-2-(tert-butylamino)ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(4-amino-3-bromo-5-chlorophenyl)-2-(tert-butylamino)ethanol hydrochloride
• Synonyms: 1-(4-Amino-3-bromo-5-chlorophenyl)-2-tert-butylaminoethanol hydrochloride; Bromoclenbuterol hydrochloride; Bromchlorbuterol hydrochloride

Database IDs

• CAS Number: 78982-84-0
• MDL Number: MFCD20264919
• Beilstein Number: 6881138
• PubChem SID: 162251836
• PubChem CID: 70404520

CALCULATED PROPERTIES

• Acid pKa: 14.080207
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.69175583
• LogD (pH = 7.4): 0.29419246
• Log P: 2.4990907
• Molar Refractivity: 76.2021 cm^3
• Polarizability: 29.3386 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12H18BrClN2O · HCl

DETAILS

Sigma Aldrich - 35397

Legal Information
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