methyl 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzoate

• ChemBase ID: 172152
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c1(C(CNC(CCc2ccccc2)C)O)cc(c(cc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1O)C(CNC(CCc1ccccc1)C)O
• InChI: InChI=1S/C20H25NO4/c1-14(8-9-15-6-4-3-5-7-15)21-13-19(23)16-10-11-18(22)17(12-16)20(24)25-2/h3-7,10-12,14,19,21-23H,8-9,13H2,1-2H3
• InChIKey: HDMYIQYFFYISIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzoate
• Synonyms: Methyl 2-Hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]benzoate; 2-Hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]benzoic Acid Methyl Ester; 5-[1-Hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]salicylic Acid Methyl Ester; Labetalol Impurity B; Labetalol-1-carboxylic Acid Methyl Ester

Database IDs

• CAS Number: 802620-01-5
• PubChem SID: 164228062
• PubChem CID: 71749710

CALCULATED PROPERTIES

• Acid pKa: 9.30943
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.938015
• LogD (pH = 7.4): 1.9445353
• Log P: 3.4883053
• Molar Refractivity: 97.6621 cm^3
• Polarizability: 38.059074 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - L096515

Labetalol-1-carboxylic Acid Methyl Ester is an impurity of the α-and β-adrenergic, Labetalol (L096500).