7-hydroxy-3-phenyl-2H-chromen-2-one

• ChemBase编号: 119821
• 分子式: C15H10O3
• 平均质量: 238.2381
• 单一同位素质量: 238.06299418
• SMILES: c1(=O)c(cc2c(o1)cc(cc2)O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C15H10O3/c16-12-7-6-11-8-13(10-4-2-1-3-5-10)15(17)18-14(11)9-12/h1-9,16H
• InChIKey: RIPZCQZTVDNJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-phenyl-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-3-phenylchromen-2-one
• 别名: 7-hydroxy-3-phenyl-2H-chromen-2-one; 7-Hydroxy-3-phenylcoumarin; 3-Phenylumbelliferone

登记号

• CAS号: 6468-96-8
• MDL号: MFCD00037574
• Beilstein号: 384125
• PubChem SID: 24887436; 162107930
• PubChem CID: 5393176

理论计算性质

• Acid pKa: 7.7758193
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1456015
• LogD (pH = 7.4): 2.9964705
• Log P: 3.147882
• 摩尔折射率: 67.9816 cm^3
• 极化性: 25.958218 Å^3
• 极化表面积: 46.53 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

• 溶解度: alcohols: soluble; DMF: soluble; DMSO: soluble
• 熔点: 206-210 °C(lit.)
• 疏水性(logP): 3.721
• pKa: 7.8
• 荧光: λex 338 nm; λem 463 nm (pH 3.0); λex 383 nm; λem 472 nm in 0.1 M Tris pH 9.0

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... MIF(4282)

产品相关信息

• 纯度: ≥98.0% (TLC); 95%
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C15H10O3
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - 79279

Application
suitable as pH-indicator
Other Notes
Fluorescent pH probe for the physiological pH range1