[bis(2H3)methylcarbamoyl]methyl 2-(4-hydroxyphenyl)acetate

• ChemBase ID: 170141
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1c(ccc(c1)CC(=O)OCC(=O)N(C)C)O
• Canonical SMILES: CN(C(=O)COC(=O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C12H15NO4/c1-13(2)11(15)8-17-12(16)7-9-3-5-10(14)6-4-9/h3-6,14H,7-8H2,1-2H3
• InChIKey: QFOYXHSRNCTJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [bis(^2H₃)methylcarbamoyl]methyl 2-(4-hydroxyphenyl)acetate
• IUPAC Traditional name: [bis(^2H₃)methylcarbamoyl]methyl 2-(4-hydroxyphenyl)acetate
• Synonyms: 4-Hydroxy Benzeneacetic Acid 2-(Dimethylamino-d6)-2-oxoethyl Ester

Database IDs

• PubChem SID: 164226051
• PubChem CID: 71748826

CALCULATED PROPERTIES

• Acid pKa: 9.496424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57167214
• LogD (pH = 7.4): 0.56827146
• Log P: 0.57171565
• Molar Refractivity: 61.8158 cm^3
• Polarizability: 23.991898 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H807802

Labelled impurity of Camostat (C150300).

REFERENCES

• Bodor, N., et al.: Pharm. Res., 3, 120 (1984)
• Han, L., et al.: Biochem., 46, 1432 (1984)