4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid

• ChemBase ID: 123103
• Molecular Formular: C13H23NO7S
• Molecular Mass: 337.38922
• Monoisotopic Mass: 337.11952308
• SMILES: S(=O)(=O)(O)O.c1(cc(ccc1O)[C@H](CNC(C)(C)C)O)CO
• Canonical SMILES: OS(=O)(=O)O.OCc1cc(ccc1O)[C@H](CNC(C)(C)C)O
• InChI: InChI=1S/C13H21NO3.H2O4S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)
• InChIKey: OVICLFZZVQVVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid
• IUPAC Traditional name: sulfuric acid; ventolin
• Synonyms: (R)-4-(2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol sulfate

Database IDs

• PubChem SID: 162217456
• PubChem CID: 9862638

CALCULATED PROPERTIES

• Acid pKa: 10.121162
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.306487
• LogD (pH = 7.4): -1.3223417
• Log P: 0.34441614
• Molar Refractivity: 67.8709 cm^3
• Polarizability: 26.575071 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2SO4