2-[(2H5)ethylamino]-2-(thiophen-2-yl)cyclohexan-1-one hydrochloride

• ChemBase ID: 178647
• Molecular Formular: C12H18ClNOS
• Molecular Mass: 259.79542
• Monoisotopic Mass: 259.07976288
• SMILES: C1(CCCCC1=O)(c1cccs1)NCC.Cl
• Canonical SMILES: CCNC1(CCCCC1=O)c1cccs1.Cl
• InChI: InChI=1S/C12H17NOS.ClH/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14;/h5,7,9,13H,2-4,6,8H2,1H3;1H
• InChIKey: ZUYKJZQOPXDNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₅)ethylamino]-2-(thiophen-2-yl)cyclohexan-1-one hydrochloride
• IUPAC Traditional name: 2-[(^2H₅)ethylamino]-2-(thiophen-2-yl)cyclohexan-1-one hydrochloride
• Synonyms: 2-(Ethylamino-d5)-2-(2-thienyl)cyclohexanone Hydrochloride; CI 634-d5; CL 399-d5; CN 54521-2-d5; NSC 167740-d5; Tiletamin-d5 Hydrochloride; Tiletamine-d5 Hydrochloride

Database IDs

• PubChem SID: 164234557
• PubChem CID: 71752576

CALCULATED PROPERTIES

• Acid pKa: 18.879047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7148516
• LogD (pH = 7.4): 2.432973
• Log P: 3.0129473
• Molar Refractivity: 62.3875 cm^3
• Polarizability: 24.577257 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T440202

Labelled Tiletamine (T440200). An anesthetic drug.

REFERENCES

• Tsubota, T., et al.: Vet. Med. Sci., 53, 321 (1991)
• Cattet, M., et al.: J. Wildl. Dis., 33, 611 (1991)