1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methylbutan-2-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 156392
• Molecular Formular: C14H21Cl2F3N2O
• Molecular Mass: 361.2305496
• Monoisotopic Mass: 360.09830332
• SMILES: CCC(C)(C)NCC(c1cc(c(c(c1)Cl)N)C(F)(F)F)O.Cl
• Canonical SMILES: CCC(NCC(c1cc(Cl)c(c(c1)C(F)(F)F)N)O)(C)C.Cl
• InChI: InChI=1S/C14H20ClF3N2O.ClH/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8;/h5-6,11,20-21H,4,7,19H2,1-3H3;1H
• InChIKey: LWJSGOMCMMDPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methylbutan-2-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methylbutan-2-yl)amino]ethanol hydrochloride
• Synonyms: 1-(4-Amino-3-chloro-5-trifluoromethylphenyl)-2-(1,1-dimethylpropylamino)ethanol hydrochloride; Mapenterol hydrochloride; 4-Amino-3-chloro-α-[[(1,1-dimethylpropyl)amino]methyl]-5-(trifluoromethyl)benzenemethanol Hydrochloride; Mapenterol Hydrochloride; 1-(4-氨基-3-氯-5-三氟甲苯基)-2-(1,1-二甲基丙胺基)乙醇 盐酸盐; 马喷特罗 盐酸盐

Database IDs

• CAS Number: 54238-51-6
• MDL Number: MFCD10567361
• PubChem SID: 162250530
• PubChem CID: 13355612

CALCULATED PROPERTIES

• Acid pKa: 14.064592
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.073467635
• LogD (pH = 7.4): 0.8027649
• Log P: 3.130709
• Molar Refractivity: 79.077 cm^3
• Polarizability: 29.494751 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6
• 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

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14H20ClF3N2O · HCl

DETAILS

Sigma Aldrich - 49358

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706019, T706030, T706020
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - M187000

A related drug of Clenbuterol (C569998), a β-agonist which can be used as a growth promoter in farm animals.

REFERENCES

• Mosbach, K., et al.: Biotechnology, 14, 163 (1996)
• Rashid, B., et al.: J. Pharm. Biomed. Anal., 21, 635 (1996)
• Brambilla, G., et al.: Toxicol. Lett., 114, 47 (1996)