dimethyl({3-[(2Z)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl})amine hydrochloride

• ChemBase编号: 133651
• 分子式: C20H22ClN
• 平均质量: 311.84838
• 单一同位素质量: 311.14407739
• SMILES: CN(C)CC/C=C/1\c2ccccc2C=Cc2c1cccc2.Cl
• Canonical SMILES: CN(CC/C=C/1\c2ccccc2C=Cc2c1cccc2)C.Cl
• InChI: InChI=1S/C20H21N.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;/h3-6,8-14H,7,15H2,1-2H3;1H
• InChIKey: VXEAYBOGHINOKW-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(8),4,6,9,12,14-heptaen-2-ylidene]propyl})amine hydrochloride; dimethyl({3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene]propyl})amine hydrochloride
• IUPAC传统名: dimethyl({3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl})amine hydrochloride; dimethyl({3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene]propyl})amine hydrochloride
• 别名: 3-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride; Flexeril; Flexiban; Cyclobenzaprine Hydrochloride; 5-(3-Dimethylaminopropylidene)dibenzo[a,e]cycloheptatriene hydrochloride; Cyclobenzaprine hydrochloride

登记号

• CAS号: 6202-23-9
• EC号: 228-264-4
• MDL号: MFCD00079039
• PubChem SID: 162227928; 24278315
• PubChem CID: 22576

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.1812798
• LogD (pH = 7.4): 2.2807164
• Log P: 4.6130133
• 摩尔折射率: 102.6238 cm^3
• 极化性: 35.348446 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

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 214-216°C

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: HP0875000
• 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: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H312 + H332
• GHS警示性声明: P280-P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

药理学性质

• 相关基因信息: human ... HTR2A(3356), HTR2B(3357), HTR2C(3358)

详细说明

Sigma Aldrich - C4542

Biochem/physiol Actions
Skeletal muscle relaxant; reduces muscle spasm by depression of brainstem neurons; 5-HT2 serotonin receptor antagonist.

Toronto Research Chemicals - C987750

Use as muscle relaxant (skeletal).

参考文献

• Cotton, M.L., et al.: Anal. Profiles Drug Subs., 17, 41 (1988)