2-{2-[bis(2H5)ethylamino]ethoxy}ethan-1-ol

• ChemBase ID: 167306
• Molecular Formular: C8H19NO2
• Molecular Mass: 161.24196
• Monoisotopic Mass: 161.14157885
• SMILES: C(COCCO)N(CC)CC
• Canonical SMILES: OCCOCCN(CC)CC
• InChI: InChI=1S/C8H19NO2/c1-3-9(4-2)5-7-11-8-6-10/h10H,3-8H2,1-2H3
• InChIKey: VKBVRNHODPFVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[bis(^2H₅)ethylamino]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[bis(^2H₅)ethylamino]ethoxy}ethanol
• Synonyms: 2-(β-Diethyl-d10-amino)ethoxyethanol; 2-[2-(N,N-Diethyl-d10-amino)ethoxy]ethanol; Diethyl-d10[2-(2-hydroxyethoxy)ethyl]amine; Ethylene Glycol Mono(2-diethyl-d10-aminoethyl)ether; NSC 163322-d10; 2-[(2-Diethyl-d10)aminoethoxy]ethanol

Database IDs

• CAS Number: 1189917-69-8
• PubChem SID: 162261439
• PubChem CID: 46781279

CALCULATED PROPERTIES

• Acid pKa: 15.121228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1929793
• LogD (pH = 7.4): -1.8383514
• Log P: 0.16670786
• Molar Refractivity: 46.8211 cm^3
• Polarizability: 18.302483 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D443617

A labelled metabolite of Butamirate; also a labelled degradation product of Oxeladin citrate (OL) and Oxybutynin hydrochloride (OB).

REFERENCES

• Knopp, C., et al.: Pharmazie, 37, 76 (1982)
• Lartigue-Mattei, C., et al.: Biomed. Chromatogr., 9, 32 (1982)
• Kim, H., et al.: J. Pharm. Biomed. Anal., 31, 341 (1982)