1-(4-amino-3,5-dichlorophenyl)-2-[(2-methylbutan-2-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 157243
• Molecular Formular: C13H21Cl3N2O
• Molecular Mass: 327.67764
• Monoisotopic Mass: 326.07194634
• SMILES: CCC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O.Cl
• Canonical SMILES: CCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C.Cl
• InChI: InChI=1S/C13H20Cl2N2O.ClH/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8;/h5-6,11,17-18H,4,7,16H2,1-3H3;1H
• InChIKey: HJGDYFOIRCZBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-[(2-methylbutan-2-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-[(2-methylbutan-2-yl)amino]ethanol hydrochloride
• Synonyms: 1-(4-Amino-3,5-dichlorophenyl)-2-(1,1-dimethylpropylamino)ethanol hydrochloride; Clenpenterol hydrochloride; 4-Amino-3,5-dichloro-α-[[(1,1-dimethylpropyl)amino]methyl]benzenemethanol Hydrochloride; Methylclenbuterol Hydrochloride; NAB 760 Hydrochloride; Clenpenterol Hydrochloride; 1-(4-氨基-3,5-二氯苯基)-2-(1,1-二甲基丙基氨基)乙醇 盐酸盐; 克伦潘特 盐酸盐

Database IDs

• CAS Number: 37158-47-7
• MDL Number: MFCD11975209
• PubChem SID: 162251380
• PubChem CID: 71312437

CALCULATED PROPERTIES

• Acid pKa: 14.062449
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.34720314
• LogD (pH = 7.4): 0.52990925
• Log P: 2.8569052
• Molar Refractivity: 77.9081 cm^3
• Polarizability: 30.254534 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H20Cl2N2O · HCl

DETAILS

Sigma Aldrich - 32825

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

Toronto Research Chemicals - C572800

Clenpenterol 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)