3-ethyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 245700
• 分子式: C15H19N
• 平均质量: 213.31806
• 单一同位素质量: 213.15174961
• SMILES: c12c([nH]c3c1cc(cc3)C)CCC(C2)CC
• Canonical SMILES: CCC1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C15H19N/c1-3-11-5-7-15-13(9-11)12-8-10(2)4-6-14(12)16-15/h4,6,8,11,16H,3,5,7,9H2,1-2H3
• InChIKey: TXAAOOSUXGCTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-ethyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 3-ethyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazole

登记号

• MDL号: MFCD21219315
• PubChem SID: 164301610
• PubChem CID: 65335075

理论计算性质

• Acid pKa: 17.473549
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 4.533365
• LogD (pH = 7.4): 4.533365
• Log P: 4.533365
• 摩尔折射率: 68.849 cm^3
• 极化性: 27.576576 Å^3
• 极化表面积: 15.79 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

• 熔点: 59 - 61°C
• 疏水性(logP): 5.251

产品相关信息

• 纯度: 95%