2-(tert-butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 177676
• Molecular Formular: C13H20ClNO3
• Molecular Mass: 273.7558
• Monoisotopic Mass: 273.11317119
• SMILES: c1(ccc(cc1CO)C(=O)CNC(C)(C)C)O.Cl
• Canonical SMILES: OCc1cc(ccc1O)C(=O)CNC(C)(C)C.Cl
• InChI: InChI=1S/C13H19NO3.ClH/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;/h4-6,14-16H,7-8H2,1-3H3;1H
• InChIKey: OFWSQQUAGFEQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(tert-butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone hydrochloride
• Synonyms: 2-[(1,1-Dimethylethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone Hydrochloride; Salbutamon Hydrochloride

Database IDs

• CAS Number: 41489-89-8
• PubChem SID: 164233586
• PubChem CID: 20535401

CALCULATED PROPERTIES

• Acid pKa: 7.771176
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5005949
• LogD (pH = 7.4): 0.14834869
• Log P: 0.40668523
• Molar Refractivity: 67.1975 cm^3
• Polarizability: 26.012932 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 218-223°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - S085500

A related impurity of Albuterol (A514500) (Salbutamol) (EP).

REFERENCES

• Price, A., et al.: Drugs, 38, 77 (1989)
• Beaulieu, N., et al.: J. Pharm. Biom. Anal., 8, 583 (1989)
• Sagar, K., et al.: J. Pharm. Biomed. Anal., 11, 533 (1989)