5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase编号: 18471
• 分子式: C10H10O2
• 平均质量: 162.1852
• 单一同位素质量: 162.06807956
• SMILES: c1cc(c2c(c1)C(=O)CCC2)O
• Canonical SMILES: O=C1CCCc2c1cccc2O
• InChI: InChI=1S/C10H10O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1,3,5,11H,2,4,6H2
• InChIKey: YPPZCRZRQHFRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC传统名: 5-hydroxy-3,4-dihydro-2H-naphthalen-1-one
• 别名: 5-羟基-1-四氢萘酮; 5-Hydroxy-1-tetralone; 5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-one; 5-Hydroxy-1-tetralone; 1,2,3,4-Tetrahydro-1-oxo-5-hydroxynaphthalene; 5-Hydroxy-α-tetralone; 1,2,3,4-Tetrahydro-5-hydroxynaphthyl-1-one; 5-Hydroxy-3,4-dihydro-1(2H)-naphthalenone; 3,4-Dihydro-5-hydroxy-1(2H)-naphthalenone; 5-Hydroxy-1,2,3,4-tetrahydronaphthalen-1-one; 5-Hydroxy-3,4-dihydro-2H-naphthalen-1-one

登记号

• CAS号: 28315-93-7
• EC号: 248-958-0
• MDL号: MFCD00001693
• Beilstein号: 2437410
• PubChem SID: 160981778; 24853157
• PubChem CID: 119921

理论计算性质

• Acid pKa: 8.7537775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9773189
• LogD (pH = 7.4): 1.9588675
• Log P: 1.9775593
• 摩尔折射率: 46.3076 cm^3
• 极化性: 17.61633 Å^3
• 极化表面积: 37.3 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: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 206-209 °C(lit.); 208-210°C; 209-211°C; 209-211°C; 210 - 211°C
• 疏水性(logP): 1.999

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C10H10O2

详细说明

Sigma Aldrich - 219975

Application
荧光测定酶活性的试剂。
包装
5 g in glass bottle

Toronto Research Chemicals - H957850

A metabolite of Levobunolol (L335000) and d-Bunolol (L335010).

参考文献

• Vollmer, K.O. et al.: Zeitsch. Natuforsch. C: J. Biosci., 41, 115 (1986)
• Reagent for the determination of hexoses and oligosaccharides by a fluorescence technique: Chem. Abs., 2682h (1957).