1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine; methanesulfonic acid

• ChemBase ID: 103947
• Molecular Formular: C19H28N2O3S2
• Molecular Mass: 396.56722
• Monoisotopic Mass: 396.15413477
• SMILES: CS(=O)(=O)O.S=C=Nc1cc(ccc1)C1(CCCCC1)N1CCCCC1
• Canonical SMILES: CS(=O)(=O)O.S=C=Nc1cccc(c1)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C18H24N2S.CH4O3S/c21-15-19-17-9-7-8-16(14-17)18(10-3-1-4-11-18)20-12-5-2-6-13-20;1-5(2,3)4/h7-9,14H,1-6,10-13H2;1H3,(H,2,3,4)
• InChIKey: ZASHKPXYYPYQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine; methanesulfonic acid
• IUPAC Traditional name: metaphit mesylate; metaphit; methanesulfonic acid
• Synonyms: 1-[1-(3-Isothiocyanato)phenyl]cyclohexylpiperidine methanesulfonate salt; METAPHIT METHANESULFONATE; Metaphit methanesulfonate salt

Database IDs

• CAS Number: 96316-00-6; 99287-12-4
• MDL Number: MFCD00069307
• PubChem SID: 24278579; 162092752
• PubChem CID: 6604126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0830927
• LogD (pH = 7.4): 3.2077022
• Log P: 5.5098734
• Molar Refractivity: 94.7094 cm^3
• Polarizability: 36.40413 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: >20 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: 0°C; desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... OPRS1(10280)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - M120

Biochem/physiol Actions
Metaphit methanesulfonate salt is an irreversible, non-competitive antagonist at the phencyclidine site on the NMDA receptor; sigma receptor irreversible, competitive antagonist.
Caution
Hygroscopic