methyl N-[3-(2-acetamidoethyl)-1H-indol-5-yl]carbamate

• ChemBase编号: 153181
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: CC(=O)NCCc1c[nH]c2c1cc(cc2)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1ccc2c(c1)c(CCNC(=O)C)c[nH]2
• InChI: InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)
• InChIKey: MPZVHKLZCUEJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[3-(2-acetamidoethyl)-1H-indol-5-yl]carbamate
• IUPAC传统名: methyl N-[3-(2-acetamidoethyl)-1H-indol-5-yl]carbamate
• 别名: N-[3-[2-(Acetylamino)ethyl]-1H-indol-5-yl]carbamic Acid Methyl Ester; 5-MCA-NAT; GR 135531; 5-Methoxycarbonylamino-N-acetyltryptamine; 5-Methoxycarbonylamino-N-acetyltryptamine; GR 135531

登记号

• CAS号: 190277-13-5
• MDL号: MFCD00672678
• PubChem SID: 24724487; 162247320
• PubChem CID: 4284525

理论计算性质

• Acid pKa: 12.954511
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1622853
• LogD (pH = 7.4): 1.1622844
• Log P: 1.1622856
• 摩尔折射率: 76.3033 cm^3
• 极化性: 29.670958 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 1,4-Dioxane; DMSO: soluble ~28 mg/mL; H2O: insoluble; Methanol; THF,
• 外观: Brown Foam; off-white solid
• 熔点: 68-70°C

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 安全公开号: 22-24/25

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C14H17N3O3

详细说明

Sigma Aldrich - G0294

Biochem/physiol Actions
MT3 melatonin receptor agonist.
Caution
Desiccate.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline