dimethyl({3-[(2E)-9-oxatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene]propyl})amine hydrochloride

• ChemBase编号: 131062
• 分子式: C19H22ClNO
• 平均质量: 315.83708
• 单一同位素质量: 315.13899201
• SMILES: CN(C)CC/C=C/1\c2ccccc2COc2c1cccc2.Cl
• Canonical SMILES: CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C.Cl
• InChI: InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+
• InChIKey: MHNSPTUQQIYJOT-SJDTYFKWSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[(2E)-9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene]propyl})amine hydrochloride
• IUPAC传统名: dimethyl({3-[(2E)-9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene]propyl})amine hydrochloride
• 别名: 多虑平 盐酸盐; 11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenz[b,e]oxepine hydrochloride; Doxepin hydrochloride

登记号

• CAS号: 1229-29-4; 1668-19-5
• EC号: 214-966-8
• MDL号: MFCD00079135
• PubChem SID: 24278093; 162225340
• PubChem CID: 6419921

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.40824065
• LogD (pH = 7.4): 1.5076776
• Log P: 3.8399742
• 摩尔折射率: 98.2448 cm^3
• 极化性: 34.1806 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 1 M HCl: soluble50 mg/mL; H2O: soluble
• 外观: white to off-white powder

安全信息

• RTECS编号: HQ4375000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 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: 25
• 安全公开号: 36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

药理学性质

• 相关基因信息: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146), CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133), HRH1(3269), HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)

产品相关信息

• 纯度: ~85% E-isomer basis; ≥98% (GC); 15% Z-isomer basis

详细说明

Sigma Aldrich - D4526

Other Notes
Mixture of cis- and trans-isomers
Biochem/physiol Actions
Tricyclic antidepressant that is a more potent inhibitor of norepinephrine uptake than of serotonin uptake; antagonist at H1 histamine, muscarinic cholinergic, and α-adrenoreceptors.