4-[2-(tert-butylamino)-1-methoxyethyl]-2-(hydroxymethyl)phenol

• ChemBase ID: 159547
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: c1(ccc(cc1CO)C(CNC(C)(C)C)OC)O
• Canonical SMILES: COC(c1ccc(c(c1)CO)O)CNC(C)(C)C
• InChI: InChI=1S/C14H23NO3/c1-14(2,3)15-8-13(18-4)10-5-6-12(17)11(7-10)9-16/h5-7,13,15-17H,8-9H2,1-4H3
• InChIKey: UMHASVFLCHGDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(tert-butylamino)-1-methoxyethyl]-2-(hydroxymethyl)phenol
• IUPAC Traditional name: 4-[2-(tert-butylamino)-1-methoxyethyl]-2-(hydroxymethyl)phenol
• Synonyms: 5-[2-[(1,1-Dimethylethyl)amino]-1-methoxyethyl]-2-hydroxybenzenemethanol Hydrochloride Salt; Albuterol Methyl Ether Hydrochloride Salt

Database IDs

• CAS Number: 870076-72-5
• PubChem SID: 162253682
• PubChem CID: 11514362

CALCULATED PROPERTIES

• Acid pKa: 10.082608
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6534963
• LogD (pH = 7.4): -0.60505545
• Log P: 1.0122714
• Molar Refractivity: 72.6221 cm^3
• Polarizability: 28.488663 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A514510

A related impurity of Albuterol (A514500).

REFERENCES

• Handley, D., et al.: Exp. Opin. Invest. Drugs, 7, 2027 (1998)
• Ferrayoli, C., et al.: Enantiomer, 5, 289 (1998)
• Halabi, A., et al.: J. Pharmaceut. Biomed. Anal., 34, 45 (1998)