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

• ChemBase ID: 171465
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: c1(cc(c(c(c1)C)NC1=NCCCS1)C)O
• Canonical SMILES: Oc1cc(C)c(c(c1)C)NC1=NCCCS1
• InChI: InChI=1S/C12H16N2OS/c1-8-6-10(15)7-9(2)11(8)14-12-13-4-3-5-16-12/h6-7,15H,3-5H2,1-2H3,(H,13,14)
• InChIKey: FXWQWFCVDXMJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 145356-32-7
• PubChem SID: 164227375
• PubChem CID: 46781929

CALCULATED PROPERTIES

• Acid pKa: 10.06962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6389288
• LogD (pH = 7.4): 3.0878725
• Log P: 3.3291488
• Molar Refractivity: 70.803 cm^3
• Polarizability: 26.0459 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Tan Solid
• Melting Point: >235°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H996300

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)