tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide

• ChemBase编号: 136687
• 分子式: C16H15NO
• 平均质量: 237.2964
• 单一同位素质量: 237.11536411
• SMILES: c1ccc2c(c1)CCc1ccccc1C2C(=O)N
• Canonical SMILES: NC(=O)C1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C16H15NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,17,18)
• InChIKey: APBVLLORZMAWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide; tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
• IUPAC传统名: cyheptamide; tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
• 别名: 10,11-二氢-5H-二苯并(a,d)环庚烯-5-羧酰胺; 环庚米特; 10,11-Dihydro-5H-dibenzo(a,d)cycloheptene-5-carboxamide; Cyheptamide; 10,11-Dihydro-5H-dibenzo[a,d]cycloheptene-5-carboxamide; AY 8682; BS 7029; Carbamazepam; ICI 51426; Cyheptamide

登记号

• CAS号: 7199-29-3
• EC号: 230-570-8
• MDL号: MFCD00467136
• PubChem SID: 24892575; 162230957
• PubChem CID: 23603

理论计算性质

• Acid pKa: 16.317795
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0439587
• LogD (pH = 7.4): 3.0439587
• Log P: 3.0439587
• 摩尔折射率: 72.1375 cm^3
• 极化性: 27.627062 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 189-191°C

安全信息

• 保存条件: Refrigerator
• RTECS编号: HO7878000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• Empirical Formula (Hill Notation): C16H15NO

详细说明

Sigma Aldrich - C4080

包装
5 mg in glass bottle
Application
Used to study pharmacological activity involved in identification of compounds with central nervous system activity1

Toronto Research Chemicals - C989040

An analogue of Carbamazepine (C175840). The toxicity of Cyheptamide in mice and rats is very low, and anticonvulsant activity is marked. Carbamazepine and Cyheptamide have certain stereochemical features in common with Phenytoin.

参考文献

• Platt, D.S., et al.: Biochem. Pharmacol., 18, 429 (1969)
• Kraml, M., et al.: Biochem. Pharmacology, 20, 2327 (1969)