2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid

• ChemBase编号: 59596
• 分子式: C12H10O5
• 平均质量: 234.2048
• 单一同位素质量: 234.05282342
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)O
• InChI: InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)
• InChIKey: ZEKAXIFHLIITGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid
• IUPAC传统名: (7-methoxy-2-oxochromen-4-yl)acetic acid
• 别名: 7-甲氧基-2-氧代-2H-1-苯并吡喃-4-乙酸; 7-甲氧基香豆素-4-乙酸; 2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid; 7-Methoxy-2-oxo-2H-1-benzopyran-4-acetic acid; 7-Methoxycoumarin-4-acetic acid; (7-Methoxy-2-oxo-2H-chromen-4-yl)acetic acid; (7-Methoxy-2-oxo-2H-chromen-4-yl)-acetic acid; 7-METHOXYCOUMARIN-4-ACETIC ACID; MCA; NSC 378137

登记号

• CAS号: 62935-72-2
• MDL号: MFCD00009774
• PubChem SID: 24854086; 162064359
• PubChem CID: 342221

理论计算性质

• Acid pKa: 3.543607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90030414
• LogD (pH = 7.4): -2.3124883
• Log P: 1.0494099
• 摩尔折射率: 58.5602 cm^3
• 极化性: 22.482994 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; DMSO
• 外观: White to Off-White Solid
• 熔点: 159-161°C; 184 - 186°C; 193 °C (dec.)(lit.)
• 闪点: 188.6 °F; 87 °C
• 分配系数: 1.679
• 疏水性(logP): 1.017

安全信息

• 保存条件: -20°C, Protect from light; Hygroscopic, Refrigerator, Under Inert Atmosphere
• 保存注意事项: IRRITANT; Moisture, Temperature, Light Sensitive
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H10O5
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - 235199

Application
香豆素类荧光试剂的前体
包装
1 g in glass bottle
500 mg in glass bottle

Toronto Research Chemicals - M262250

A precursor to coumarin-type fluorescent reagents.