2-[(1-hydroxynaphthalen-2-yl)oxy]acetic acid

• ChemBase编号: 170967
• 分子式: C12H10O4
• 平均质量: 218.2054
• 单一同位素质量: 218.0579088
• SMILES: c1ccc2c(c1)c(c(cc2)OCC(=O)O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1O)cccc2
• InChI: InChI=1S/C12H10O4/c13-11(14)7-16-10-6-5-8-3-1-2-4-9(8)12(10)15/h1-6,15H,7H2,(H,13,14)
• InChIKey: LXSWIXILIIQGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-hydroxynaphthalen-2-yl)oxy]acetic acid
• IUPAC传统名: [(1-hydroxynaphthalen-2-yl)oxy]acetic acid
• 别名: [(1-Hydroxy-2-naphthyl)oxy]acetic Acid; 2-[(1-Hydroxy-2-naphthalenyl)oxy]acetic Acid

登记号

• CAS号: 72836-73-8
• PubChem SID: 164226877
• PubChem CID: 53434907

理论计算性质

• Acid pKa: 3.70705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18743946
• LogD (pH = 7.4): -1.3259106
• Log P: 1.9794693
• 摩尔折射率: 57.0369 cm^3
• 极化性: 23.302446 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H948595

Reagent used in the preparation of antitumor agents against sarcoma.