4-(1-hydroxy-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethyl)-2-methoxyphenol

• ChemBase ID: 173473
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: c1(c(ccc(c1)C(O)CNC(C)(C)C)O)OC
• Canonical SMILES: COc1cc(ccc1O)C(CNC(C)(C)C)O
• InChI: InChI=1S/C13H21NO3/c1-13(2,3)14-8-11(16)9-5-6-10(15)12(7-9)17-4/h5-7,11,14-16H,8H2,1-4H3
• InChIKey: WVGNWNYBARIPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)-2-methoxyphenol
• IUPAC Traditional name: 4-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)-2-methoxyphenol
• Synonyms: α-[[(1,1-Dimethylethyl-d9)amino]methyl]-4-hydroxy-3-methoxybenzenemethanol; N-(tert-Butyl-d9)metarterenol; (+/-)-[(tert-Butyl-d9)amino]methyl]-3-methoxy-4- hydroxybenzyl Αlcohol; 3-O-Methyl Colterol-d9

Database IDs

• CAS Number: 1346599-83-4
• PubChem SID: 164229383
• PubChem CID: 71750256

CALCULATED PROPERTIES

• Acid pKa: 10.141636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6952467
• LogD (pH = 7.4): -0.6999325
• Log P: 0.99020684
• Molar Refractivity: 67.5182 cm^3
• Polarizability: 26.638765 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 140-143°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M294572

A labelled metabolite of Bitolterol, a new bronchodilator.

REFERENCES

• Shargel, L., et al.: Drug Metab. Dispos., 4, 72 (1976)