2-Ethoxy-4-[2-({3-Methyl-1-[2-(1-Piperidinyl)Phenyl]Butyl}Amino)-2-Oxoethyl]Benzoic Acid
[CAS# 147852-26-4]

Identification

• Classification: Analytical chemistry >> Standard >> Pharmacopoeia standards and magazine standards
• Name: 2-Ethoxy-4-[2-({3-Methyl-1-[2-(1-Piperidinyl)Phenyl]Butyl}Amino)-2-Oxoethyl]Benzoic Acid
• Synonyms: (R)-(-)-Repaglinide (Repaglinide Impurity); 2-Ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]benzoic acid; 2-Ethoxy-4-{[3-methyl-1-(2-piperidin-1-yl-phenyl)-butylcarbamoyl]-methyl}-benzoic acid
• Molecular Formula: C₂₇H₃₆N₂O₄
• Molecular Weight: 452.59
• CAS Registry Number: 147852-26-4
• SMILES: CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
• InChI: 1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)
• InChIKey: FAEKWTJYAYMJKF-UHFFFAOYSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 672.9±55.0°C at 760 mmHg (Cal.)
• Flash point: 360.8±31.5°C (Cal.)
• Refractive index: 1.568 (Cal.)

References

• (1): Daniel F. Veber, Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. Molecular Properties That Influence the Oral Bioavailability of Drug Candidates, J. Med. Chem. 2002, 45(12), 2615-2623