N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine

• ChemBase ID: 73058
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: c1ccc(c(c1C)NC1=NCCCS1)C
• Canonical SMILES: Cc1cccc(c1NC1=NCCCS1)C
• InChI: InChI=1S/C12H16N2S/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)
• InChIKey: BPICBUSOMSTKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
• IUPAC Traditional name: xylazine
• Synonyms: Rompun; Xylazine; 2-(2,6-Dimethylphenylamino)-5,6-dihydro-4H-thiazine hydrochloride; Xylazine; 2-[2,6-Dimethylphenylamino]-4H-5,6-dihydroxthiazine; XYLAZINE FREE BASE; 甲苯噻嗪

Database IDs

• CAS Number: 7361-61-7; 7361-61-7
• EC Number: 230-902-1
• MDL Number: MFCD00057908
• PubChem SID: 24902128; 162037978
• PubChem CID: 5707

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: 25.45402 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 -142°C

Safety Information

• Storage Condition: 0°C; -20°C
• RTECS: XJ0776300
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 25; R:25
• Safety Statements: 45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%
• Salt Data: Free Based

DETAILS

MP Biomedicals - 02158306

Free Base

Selleck Chemicals - S2516

Research Area: Neurological Disease
Biological Activity:
Xylazine HCl is α2 class of adrenergic receptor agonist. As with other α2 agonists, adverse effects include bradycardia, conduction disturbances, and myocardial depression. It is a clonidine analoque. It acts on presynaptic and postsynaptic receptors of the central and peripheral nervous systems as an a 2-adrenergic agonist. It is used primarily for sedation, anesthesia, analgesia and muscle relaxation but it has numerous other pharmacological effects. Most of these effects consist of bradycardia and hypotension. It inhibits the effects of postganglionic nerve stimulation. [1]References on Xylazine HCl[1] http://en.wikipedia.org/wiki/Xylazine, ,

Sigma Aldrich - X1126

Biochem/physiol Actions
α2-adrenoceptor agonist, sedative, muscle relaxant.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. X1126.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

• http://en.wikipedia.org/wiki/Xylazine