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

• ChemBase ID: 157456
• Molecular Formular: C13H19Cl2F3N2O
• Molecular Mass: 347.2039696
• Monoisotopic Mass: 346.08265326
• SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)C(F)(F)F)O.Cl
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C.Cl
• InChI: InChI=1S/C13H18ClF3N2O.ClH/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7;/h4-5,10,19-20H,6,18H2,1-3H3;1H
• InChIKey: MMCDXJOMPMIKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethan-1-ol hydrochloride
• IUPAC Traditional name: mabuterol hydrochloride
• Synonyms: 1-(4-Amino-3-chloro-5-trifluoromethylphenyl)-2-tert-butylaminoethanol hydrochloride; Mabuterol hydrochloride; 1-(4-氨基-3-氯-5-三氟甲苯基)-2-叔-丁基氨基乙醇 盐酸盐; 马布特罗 盐酸盐

Database IDs

• CAS Number: 54240-36-7
• MDL Number: MFCD00941398
• PubChem SID: 162251593
• PubChem CID: 6917754

CALCULATED PROPERTIES

• Acid pKa: 14.064448
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5809687
• LogD (pH = 7.4): 0.41635513
• Log P: 2.6081865
• Molar Refractivity: 74.553 cm^3
• Polarizability: 27.68206 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

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H18ClF3N2O·HCl

DETAILS

Sigma Aldrich - 32573

Legal Information
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