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

• ChemBase ID: 170805
• Molecular Formular: C15H23NO5
• Molecular Mass: 297.34682
• Monoisotopic Mass: 297.15762284
• SMILES: c1c(ccc(c1)OCC(CNC(C)C)O)C(=O)OCCO
• Canonical SMILES: OCCOC(=O)c1ccc(cc1)OCC(CNC(C)C)O
• InChI: InChI=1S/C15H23NO5/c1-11(2)16-9-13(18)10-21-14-5-3-12(4-6-14)15(19)20-8-7-17/h3-6,11,13,16-18H,7-10H2,1-2H3
• InChIKey: UPAZFOMIRKHLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl 4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzoate
• IUPAC Traditional name: 2-hydroxyethyl 4-[2-hydroxy-3-(isopropylamino)propoxy]benzoate
• Synonyms: 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzoic Acid 2-Hydroxyethyl Ester; 4-(2-Hydroxy-3-isopropylaminopropoxy)benzoic Acid 2-Hydroxyethyl Ester

Database IDs

• PubChem SID: 164226715
• PubChem CID: 71749141

CALCULATED PROPERTIES

• Acid pKa: 14.047296
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2856376
• LogD (pH = 7.4): -1.3176446
• Log P: 0.90759414
• Molar Refractivity: 78.6931 cm^3
• Polarizability: 31.107367 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946790

Bisoprolol (B510500) impurity.