N-[2,6-bis(2H3)methylphenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine hydrochloride

• ChemBase ID: 179606
• Molecular Formular: C12H17ClN2S
• Molecular Mass: 256.79478
• Monoisotopic Mass: 256.08009723
• SMILES: c1cc(c(c(c1)C)NC1=NCCCS1)C.Cl
• Canonical SMILES: Cc1cccc(c1NC1=NCCCS1)C.Cl
• InChI: InChI=1S/C12H16N2S.ClH/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12;/h3,5-6H,4,7-8H2,1-2H3,(H,13,14);1H
• InChIKey: QYEFBJRXKKSABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,6-bis(^2H₃)methylphenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine hydrochloride
• IUPAC Traditional name: N-[2,6-bis(^2H₃)methylphenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine hydrochloride
• Synonyms: BAY-Va 1470-d6; Celactal-d6; Narcosyl-d6; Rompun-d6; Xylapan-d6; Xylasol-d6; Xylazine-d6 Hydrochloride; N-[2,6-(Dimethyl-d6)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine Hydrochloride; 5,6-Dihydro-2-(2,6-xylidino)-4H-1,3-thiazine-d6 Hydrochloride; 2-[2,6-(Dimethyl-d6)phenylamino]-5,6-dihydro-4H-1,3-thiazine Hydrochloride

Database IDs

• PubChem SID: 164235516
• PubChem CID: 71753003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2197268
• LogD (pH = 7.4): 3.5036612
• Log P: 3.632714
• Molar Refractivity: 68.8221 cm^3
• Polarizability: 25.612543 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - X748002

Labelled Xylazine (X748000). Xylazine is used as a sedative, analgesic, muscle relaxant.

REFERENCES

• Pernikoff, M., et al.: Clin. Med., 71, 699 (1964)
• Burns, M., et al.: Vet. Med., 67, 77 (1964)
• Hikasa, Y., et al.: J. Pharmacol. Exp. Ther., 261, 746 (1964)
• Arce, V., et al.: Brain Res., 537, 359 (1964)