dimethyl({3-[(2Z)-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]propyl})amine hydrochloride

• ChemBase编号: 105418
• 分子式: C20H24ClN
• 平均质量: 313.86426
• 单一同位素质量: 313.15972745
• SMILES: Cl.CN(C)CC/C=C\1/c2ccccc2CCc2ccccc12
• Canonical SMILES: CN(CC/C=C/1\c2ccccc2CCc2c1cccc2)C.Cl
• InChI: InChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H
• InChIKey: KFYRPLNVJVHZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]propyl})amine hydrochloride; dimethyl({3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride; dimethyl({3-[(2E)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride; dimethyl(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine hydrochloride; dimethyl(3-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene}propyl)amine hydrochloride
• IUPAC传统名: dimethyl({3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]propyl})amine hydrochloride; dimethyl({3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride; dimethyl({3-[(2E)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride; amitriptyline hydrochloride; dimethyl(3-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene}propyl)amine hydrochloride
• 别名: 阿米替林 盐酸盐; Amitriptyline hydrochloride; 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride; 3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride; Adepril; Amineurin; Elavil; Endep; Euplit; Laroxyl; Tryptanol; Elavil Hydrochloride; Domical; Tryptizol; AMITRIPTYLINE HYDROCHLORIDE; Amitriptyline HCl

登记号

• CAS号: 549-18-8
• EC号: 208-964-6
• MDL号: MFCD00012537
• PubChem SID: 162092174; 24278073
• PubChem CID: 11065

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 1.3778014
• LogD (pH = 7.4): 2.477238
• Log P: 4.809535
• 摩尔折射率: 101.5072 cm^3
• 极化性: 35.254482 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 1

分子性质

理化性质

• 溶解度: Chloroform; ethanol: soluble; H2O: soluble; Methanol
• 外观: white to off-white powder; White to Off-White Solid
• 熔点: 197-198°C; 198 - 200°C

安全信息

• 保存条件: 2-8°C; Refrigerator
• RTECS编号: HO9450000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 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: 63-22; R:22
• 安全公开号: 22; S:36/37/39
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H361
• GHS警示性声明: P281-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

药理学性质

• 作用靶点: 5-HT Receptor
• 相关基因信息: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

产品相关信息

• 纯度: ≥98% (TLC); 99%
• 成盐信息: HCl; HCl
• Empirical Formula (Hill Notation): C20H23N · HCl

详细说明

MP Biomedicals - 02190154

Hydrochloride

Sigma Aldrich - A8404

Features and Benefits
Shelf-life of the powder is at least three years.
Application
Amitriptyline hydrochloride is a tricyclic antidepressant drug. Amitriptyline hydrochloride inhibits the norepinephrine and serotonin transporters but has a high affinity for α1-adrenergic, serotonin and muscarinic acetylcholine receptors.
Biochem/physiol Actions
三环抗抑郁剂；抑制分别具有 100nM 和 14.7nM Kis 的去甲肾上腺素和 5-羟色胺转运蛋白；对 α1-肾上腺素受体、5-羟色胺和毒蕈碱型乙酰胆碱受体具有高度的体外亲和力。

Sigma Aldrich - 284629

Biochem/physiol Actions
三环抗抑郁剂；抑制分别具有 100nM 和 14.7nM Kis 的去甲肾上腺素和 5-羟色胺转运蛋白；对 α1-肾上腺素受体、5-羟色胺和毒蕈碱型乙酰胆碱受体具有高度的体外亲和力。

Toronto Research Chemicals - A633350

Antidepressant.

参考文献

• Blessel, K.W., et al.: Anal. Profiles Drug Subs., 3, 127 (1974)
• Tobe, A., et al.: Arzneim.-Forsch., 31, 1278 (1974)