3-[(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-2,4-dimethylphenol

• ChemBase ID: 171464
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: c1cc(c(c(c1O)C)NC1=NCCCS1)C
• Canonical SMILES: Cc1ccc(c(c1NC1=NCCCS1)C)O
• InChI: InChI=1S/C12H16N2OS/c1-8-4-5-10(15)9(2)11(8)14-12-13-6-3-7-16-12/h4-5,15H,3,6-7H2,1-2H3,(H,13,14)
• InChIKey: ZWZCKOLZFUXBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-2,4-dimethylphenol
• IUPAC Traditional name: 3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-2,4-dimethylphenol
• Synonyms: 3-[(5,6-Dihydro-4H-1,3-thiazin-2-yl)amino]-2,4-dimethylphenol; 3-Hydroxy Xylazine

Database IDs

• CAS Number: 145356-33-8
• PubChem SID: 164227374
• PubChem CID: 71749426

CALCULATED PROPERTIES

• Acid pKa: 10.36416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.139628
• LogD (pH = 7.4): 3.252136
• Log P: 3.3291488
• Molar Refractivity: 70.803 cm^3
• Polarizability: 26.047009 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H996295

A major metabolite of Xylazine (X748000).

REFERENCES

• Mutlib, A., et al.: Drug Metab. Dispos., 20, 840 (1992)
• McDonnell, T., et al.: Anal. Lett., 26, 1547 (1992)
• Hennig, G., et al.: J. Vet. Pharmacol. Ther., 18, 388 (1992)