ethyl 2-[(3-{2-[bis(2H5)ethylamino]ethyl}-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate hydrochloride

• ChemBase ID: 164741
• Molecular Formular: C20H28ClNO5
• Molecular Mass: 397.89302
• Monoisotopic Mass: 397.16560068
• SMILES: c1(ccc2c(c1)oc(=O)c(c2C)CCN(CC)CC)OCC(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CCN(CC)CC.Cl
• InChI: InChI=1S/C20H27NO5.ClH/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3;/h8-9,12H,5-7,10-11,13H2,1-4H3;1H
• InChIKey: KSQIAZKOUOEHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-{2-[bis(^2H₅)ethylamino]ethyl}-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate hydrochloride
• IUPAC Traditional name: ethyl 2-[(3-{2-[bis(^2H₅)ethylamino]ethyl}-4-methyl-2-oxochromen-7-yl)oxy]acetate hydrochloride
• Synonyms: 2-[[3-[2-(Diethylamino-d10)ethyl]-4-methyl-2-oxo-2H-1-benzopyran-7-yl]oxy]acetic Acid Ethyl Ester Hydrochloride; 3-[(2-Diethyl-d10)aminoethyl]-4-methyl-7-carbethoxymethoxy-2-oxo-1,2-chromene Hydrochloride; Carbochromen-d10 Hydrochloride; Carbochromene-d10 Hydrochloride; Carbocromen-d10 Hydrochloride; Intercordin-d10; Interkordin-10; NSC 110430-d10; Chromonar-d10 Hydrochloride

Database IDs

• PubChem SID: 162258876
• PubChem CID: 71314859

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5165245
• LogD (pH = 7.4): 1.0273727
• Log P: 2.7315712
• Molar Refractivity: 100.0069 cm^3
• Polarizability: 38.92814 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C432687

Labelled Chromonar (C432685). Vasodilator (coronary).

REFERENCES

• Nitz, R.E., et al.: Arzneim.-Forsch., 13, 243 (1963)