ethyl 4-[bis(2-hydroxypropyl)amino](2H4)benzoate

• ChemBase ID: 162323
• Molecular Formular: C15H23NO4
• Molecular Mass: 281.34742
• Monoisotopic Mass: 281.16270822
• SMILES: c1(ccc(cc1)C(=O)OCC)N(CC(O)C)CC(O)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N(CC(O)C)CC(O)C
• InChI: InChI=1S/C15H23NO4/c1-4-20-15(19)13-5-7-14(8-6-13)16(9-11(2)17)10-12(3)18/h5-8,11-12,17-18H,4,9-10H2,1-3H3
• InChIKey: CBZHHQOZZQEZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[bis(2-hydroxypropyl)amino](^2H₄)benzoate
• IUPAC Traditional name: ethyl 4-[bis(2-hydroxypropyl)amino](^2H₄)benzoate
• Synonyms: Amerscreen P-d4; Ethyl Dihydroxypropyl PABA-d4; Roxadimate-d4; 4-[Bis(2-hydroxypropyl)amino]benzoic Acid-d4 Ethyl Ester

Database IDs

• CAS Number: 1189469-25-7
• PubChem SID: 162256458
• PubChem CID: 46780835

CALCULATED PROPERTIES

• Acid pKa: 14.972467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8945191
• LogD (pH = 7.4): 1.8945206
• Log P: 1.8945206
• Molar Refractivity: 78.6827 cm^3
• Polarizability: 30.051666 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B447502

A labelled di-substituted resorcinol as skin-lightening agents. Used to reduce skin mutation and DNA damage.

REFERENCES

• Masse, M., et al.: Int. J. Cosmet. Sci., 4, 235 (1982)