tert-butyl[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amine

• ChemBase ID: 126637
• Molecular Formular: C13H19Cl2NO2
• Molecular Mass: 292.20146
• Monoisotopic Mass: 291.07928421
• SMILES: Clc1ccc(Cl)cc1OCC(O)CNC(C)(C)C
• Canonical SMILES: OC(COc1cc(Cl)ccc1Cl)CNC(C)(C)C
• InChI: InChI=1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3
• InChIKey: XYCMOTOFHFTUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amine
• IUPAC Traditional name: cloranolol
• Synonyms: Cloranolol; 1-(2,5-Dichlorophenoxy)-3-[(1,1-dimethylethyl-d9)amino]-2-propanol; 1-tert-(Butyl-d9)amino-3-(2,5-dichlorophenoxy)-2-propanol; Cloranolol-d9; Tobanum-d9; Chloranolol-d9

Database IDs

• CAS Number: 39563-28-5
• PubChem SID: 162220967
• PubChem CID: 65814
• ATC CODE: C07AA27
• Chemspider ID: 59229
• KEGG ID: D07183
• Wikipedia Title: Cloranolol

CALCULATED PROPERTIES

• Acid pKa: 14.0875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11937414
• LogD (pH = 7.4): 0.77450955
• Log P: 3.0828853
• Molar Refractivity: 74.6233 cm^3
• Polarizability: 29.819096 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C325352

Labelled Chloranolol (C325350). Chloranolol is a β-adrenergic blocher. Chloranolol is used as an antiarrhythmic.

REFERENCES

• Tenyi, I., et al.: Curr. Ther. Res., 21, 823 (1977)
• Tomori, E., et al.: J. Chromatogr., 204, 355 (1977)
• Anzali, S., et al.: J. Med. Chem., 44, 2432 (1977)