5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde

• ChemBase ID: 159545
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: c1(ccc(cc1C=O)C(CNC(C)(C)C)O)O
• Canonical SMILES: O=Cc1cc(ccc1O)C(CNC(C)(C)C)O
• InChI: InChI=1S/C13H19NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,8,12,14,16-17H,7H2,1-3H3
• InChIKey: RNGYKBNYRUYCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
• Synonyms: 5-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-2-hydroxybenzaldehyde Hemisulfate; Albuterol Aldehyde Hemisulfate

Database IDs

• PubChem SID: 162253680
• PubChem CID: 57367253

CALCULATED PROPERTIES

• Acid pKa: 8.218954
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0712552
• LogD (pH = 7.4): 0.2633383
• Log P: 0.9893285
• Molar Refractivity: 67.639 cm^3
• Polarizability: 26.016356 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Pale Yellow Solid
• Melting Point: 200-210°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A514495

A related impurity of Albuterol (A514500).

REFERENCES

• Dol, I., et al.: Talanta, 64, 1233 (2004)
• Bartolincic, A., et al.: J. Pharm. Biomed. Anal., 36, 1003 (2004)