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

• ChemBase编号: 103947
• 分子式: C19H28N2O3S2
• 平均质量: 396.56722
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine; methanesulfonic acid
• IUPAC传统名: metaphit mesylate; metaphit; methanesulfonic acid
• 别名: 1-[1-(3-Isothiocyanato)phenyl]cyclohexylpiperidine methanesulfonate salt; METAPHIT METHANESULFONATE; Metaphit methanesulfonate salt

登记号

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0830927
• LogD (pH = 7.4): 3.2077022
• Log P: 5.5098734
• 摩尔折射率: 94.7094 cm^3
• 极化性: 36.40413 Å^3
• 极化表面积: 15.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >20 mg/mL
• 外观: white solid

安全信息

• 保存条件: 0°C; desiccated
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... OPRS1(10280)

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

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