5-(1-hydroxy-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethyl)-3-(hydroxymethyl)benzene-1,2-diol

• ChemBase ID: 170092
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: c1(c(c(cc(c1)C(CNC(C)(C)C)O)O)O)CO
• Canonical SMILES: OCc1cc(cc(c1O)O)C(CNC(C)(C)C)O
• InChI: InChI=1S/C13H21NO4/c1-13(2,3)14-6-11(17)8-4-9(7-15)12(18)10(16)5-8/h4-5,11,14-18H,6-7H2,1-3H3
• InChIKey: CXAKAZXGEIIFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)-3-(hydroxymethyl)benzene-1,2-diol
• IUPAC Traditional name: 5-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)-3-(hydroxymethyl)benzene-1,2-diol
• Synonyms: α1-[[(1,1-Dimethylethyl)amino]methyl]-4,5-dihydroxy-1,3-benzenedimethanol-d9; 5-Hydroxyalbuterol-d9; 5-Hydroxy Albuterol-d9

Database IDs

• PubChem SID: 164226002
• PubChem CID: 71748805

CALCULATED PROPERTIES

• Acid pKa: 8.9816
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.5955467
• LogD (pH = 7.4): -1.5260448
• Log P: -0.2835084
• Molar Refractivity: 69.8518 cm^3
• Polarizability: 27.195528 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H761402

The labelled 5-hydroxy analogue of the bronchodilator, Albuterol (A514500).