(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol hydrochloride

• ChemBase编号: 154285
• 分子式: C16H26ClNO2
• 平均质量: 299.83614
• 单一同位素质量: 299.16520676
• SMILES: CN(C)C[C@H]1CCCC[C@@]1(c1cccc(c1)OC)O.Cl
• Canonical SMILES: COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C.Cl
• InChI: InChI=1S/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t14-,16+;/m1./s1
• InChIKey: PPKXEPBICJTCRU-XMZRARIVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol hydrochloride
• IUPAC传统名: tramadol hydrochloride
• 别名: (+)-Tramadol-d6 Hydrochloride; (1R,2R)-rel-2-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol Hydrochloride; cis-(+/-)-2-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol Hydrochloride; cis-Tramadol Hydrochloride; Amadol; Bellatram; CG 315; Contramal; Crispin; Omnidol; Poltram; Radol; Tadol; Ultram; Zumatran; Zydol; Tramadol Hydrochloride; (1R,2R)-2-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol Hydrochloride; (1R-cis)-2-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol Hydrochloride; (+)-trans-Tramadol Hydrochloride; E 382; (+)-Tramadol Hydrochloride; (±)-cis-2-(Dimethylaminomethyl)-1-(3-methoxyphenyl)cyclohexanol hydrochloride; Tramadol hydrochloride

登记号

• CAS号: 36282-47-0; 148229-78-1; 1109217-84-6
• EC号: 252-950-2
• MDL号: MFCD00798507
• PubChem SID: 162248424; 24866877; 24724659
• PubChem CID: 63013

理论计算性质

• Acid pKa: 13.7952175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8504328
• LogD (pH = 7.4): 0.6215551
• Log P: 2.4498615
• 摩尔折射率: 78.2692 cm^3
• 极化性: 30.83849 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol; Water
• 外观: White Solid; white to off-white solid
• 熔点: 172-174°C; 178-181 °C; 180-184°C

安全信息

• 保存条件: -20°C Freezer; Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-51/53
• 安全公开号: 61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302; H302-H411
• GHS警示性声明: P273
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC); ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C16H25NO2 · HCl

详细说明

Sigma Aldrich - UC456

Biochem/physiol Actions
Opioid analgesic; P450 substrate.

Sigma Aldrich - 42965

Biochem/physiol Actions
Opioid analgesic; P450 substrate.

Toronto Research Chemicals - T712515

An analgesic. Used in the treatment of urinary incontinence.

Toronto Research Chemicals - T712500

An analgesic.

Toronto Research Chemicals - T712517

Labelled (+)-Tramadol (T712515). An analgesic. Used in the treatment of urinary incontinence.

参考文献

• Dray, A., et al.: J. Pharmacol. Exp. Ther., 231, 254(1984)
• Raffa, R.B., et al.: J. Pharmacol. Exp. Ther., 267, 331 (1984)
• Dray, A., et al.: J. Pharmacol. Exp. Ther., 231, 254(1984)
• Raffa, R.B., et al.: J. Pharmacol. Exp. Ther., 267, 331 (1984)
• Raffa, R.B., et al.: J. Pharmacol. Exp. Ther., 267, 331 (1993)