2-(propan-2-yloxy)ethyl 4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzoate hydrochloride

• ChemBase ID: 170806
• Molecular Formular: C18H30ClNO5
• Molecular Mass: 375.8875
• Monoisotopic Mass: 375.18125075
• SMILES: c1cc(ccc1C(=O)OCCOC(C)C)OCC(CNC(C)C)O.Cl
• Canonical SMILES: OC(COc1ccc(cc1)C(=O)OCCOC(C)C)CNC(C)C.Cl
• InChI: InChI=1S/C18H29NO5.ClH/c1-13(2)19-11-16(20)12-24-17-7-5-15(6-8-17)18(21)23-10-9-22-14(3)4;/h5-8,13-14,16,19-20H,9-12H2,1-4H3;1H
• InChIKey: HWBDVFWKOGSIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)ethyl 4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzoate hydrochloride
• IUPAC Traditional name: 2-isopropoxyethyl 4-[2-hydroxy-3-(isopropylamino)propoxy]benzoate hydrochloride
• Synonyms: 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzoic Acid 2-(1-Methylethoxy)ethyl Ester Hydrochloride; 4-(2-Hydroxy-3-isopropylaminopropoxy)benzoic Acid 2-Isopropoxyethyl EsterHydrochloride

Database IDs

• PubChem SID: 164226716
• PubChem CID: 71749142

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8691281
• LogD (pH = 7.4): 0.09886493
• Log P: 2.3241036
• Molar Refractivity: 92.6117 cm^3
• Polarizability: 36.68723 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946800

Bisoprolol (B510500) impurity.