3-ethynyl(2H4)aniline

• ChemBase编号: 168066
• 分子式: C8H7N
• 平均质量: 117.14788
• 单一同位素质量: 117.05784923
• SMILES: Nc1cc(ccc1)C#C
• Canonical SMILES: C#Cc1cccc(c1)N
• InChI: InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
• InChIKey: NNKQLUVBPJEUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethynyl(^2H₄)aniline
• IUPAC传统名: 3-ethynyl(^2H₄)aniline
• 别名: (3-Ethynylphenyl)amine-d4; (m-Aminophenyl)acetylene-d4; 1-Amino-3-ethynylbenzene-d4; 3-Acetylenylaniline-d4; 3-Amino-1-ethynylbenzene-d4; 3-Ethynylaniline-d4; 3-Ethynylbenzenamine-d4; m-Ethynylaniline-d4; 3-Ethynylaniline-d4

登记号

• PubChem SID: 162262198
• PubChem CID: 71316358

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.2788833
• LogD (pH = 7.4): 1.2949464
• Log P: 1.2951552
• 摩尔折射率: 35.9307 cm^3
• 极化性: 14.09058 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate

详细说明

Toronto Research Chemicals - E685072

Reagent in the preparation of a labelled metabolite of Erlotinib (E625000).