2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase编号: 59579
• 分子式: C12H10O5
• 平均质量: 234.2048
• 单一同位素质量: 234.05282342
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C12H10O5/c1-6-8-3-2-7(13)4-10(8)17-12(16)9(6)5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15)
• InChIKey: OOGKDHCQSZAEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC传统名: (7-hydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
• 别名: 4-Methylumbelliferone-3-acetic acid; 7-Hydroxy-4-methyl-3-coumarinylacetic acid; (7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid; 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

登记号

• CAS号: 5852-10-8
• MDL号: MFCD00467589
• Beilstein号: 220399
• PubChem SID: 162064342; 24879548
• PubChem CID: 5393149

理论计算性质

• Acid pKa: 3.5519776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64482814
• LogD (pH = 7.4): -2.2108204
• Log P: 1.2990663
• 摩尔折射率: 58.435 cm^3
• 极化性: 22.415373 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF: soluble; DMSO: soluble
• 荧光: λex 360 nm; λem ~450 nm in 0.1 M Tris pH 9.0

安全信息

• 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: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C12H10O5
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - 55634

Application
suitable as pH-indicator