2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine dihydrochloride

• ChemBase ID: 153133
• Molecular Formular: C25H34Cl3N3OS
• Molecular Mass: 530.98096
• Monoisotopic Mass: 529.14881676
• SMILES: Cc1cccc(c1NC1=NCCCS1)C.CNC1(CCCCC1=O)c1ccccc1Cl.Cl.Cl
• Canonical SMILES: Cc1cccc(c1NC1=NCCCS1)C.CNC1(CCCCC1=O)c1ccccc1Cl.Cl.Cl
• InChI: InChI=1S/C13H16ClNO.C12H16N2S.2ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12;;/h2-3,6-7,15H,4-5,8-9H2,1H3;3,5-6H,4,7-8H2,1-2H3,(H,13,14);2*1H
• InChIKey: IYJHJWJNWIPQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine dihydrochloride
• IUPAC Traditional name: ketamine xylazine dihydrochloride
• Synonyms: Ketamine hydrochloride/xylazine hydrochloride solution

Database IDs

• MDL Number: MFCD00798875
• PubChem SID: 162247273
• PubChem CID: 71311592

CALCULATED PROPERTIES

• Acid pKa: 18.783304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4100732
• LogD (pH = 7.4): 3.0185769
• Log P: 3.3473027
• Molar Refractivity: 65.5538 cm^3
• Polarizability: 25.949158 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: aqueous solution; colorless solution

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Drug Control: USDEA Schedule III; stupéfiant; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - K4138

Biochem/physiol Actions
This is a solution of ketamine hydrochloride, an NMDA receptor antagonist, and xylazine hydrochloride, an α2- adrenergic receptor agonist.
Other Notes
Telephone orders are not accepted for this product..

Sigma Aldrich - K113

Biochem/physiol Actions
This is a solution of ketamine hydrochloride, an NMDA receptor antagonist, and xylazine hydrochloride, an α2- adrenergic receptor agonist.
Other Notes
Telephone orders are not accepted for this product.