2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-phenyl(3,3,4,4,4-2H5)butanoate

• ChemBase ID: 163127
• Molecular Formular: C24H37NO10
• Molecular Mass: 499.55128
• Monoisotopic Mass: 499.24174639
• SMILES: c1ccc(cc1)C(C(=O)OCCOCCN(CC)CC)CC.C(C(CC(=O)O)(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CCC(c1ccccc1)C(=O)OCCOCCN(CC)CC
• InChI: InChI=1S/C18H29NO3.C6H8O7/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,17H,4-6,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: JVKMHUAWFDGPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-phenyl(3,3,4,4,4-^2H₅)butanoate
• IUPAC Traditional name: citro 2-[2-(diethylamino)ethoxy]ethyl 2-phenyl(3,3,4,4,4-^2H₅)butanoate
• Synonyms: Butamirate-d5 Citrate; α-(Ethyl-d5)benzeneacetic Acid 2-[2-(Diethylamino)ethoxy]ethyl Ester; 2-Hydroxy-1,2,3-propanetricarboxylate-d5; Abbott 36581-d5; Acodeen-d5; HH 197-d5; Panatus-d5; Sincodeen-d5; Sincodin-d5; Sincodix-d5; Sinecod-d5; Sinecond-d5

Database IDs

• CAS Number: 1215650-08-0
• PubChem SID: 162257262
• PubChem CID: 46780920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07004097
• LogD (pH = 7.4): 1.424669
• Log P: 3.429728
• Molar Refractivity: 89.87 cm^3
• Polarizability: 35.410053 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; Water
• Apperance: White Solid
• Melting Point: 74-77°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B690027

A novel labelled antitussive drug.

REFERENCES

• Wang, T., et al.: J. Pharm. Biomed. Anal., 23, 867 (2000)
• Lasztity, A., et al.: Microchem. J., 73, 59 (2000)
• Wang, L., et al.: J. Pharm. Biomed. Anal., 33, 961 (2000)
• Lewen, N., et al.: J. Pharm. Biomed. Anal., 35, 739 (2000)