7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase编号: 84835
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: o1c(=O)c(cc2ccc(cc12)N(CC)CC)C(=O)O
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)O)CC
• InChI: InChI=1S/C14H15NO4/c1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10/h5-8H,3-4H2,1-2H3,(H,16,17)
• InChIKey: WHCPTFFIERCDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC传统名: 7-(diethylamino)-2-oxochromene-3-carboxylic acid
• 别名: 7-(Diethylamino)coumarin-3-carboxylic acid; 7-(Diethylamino)-2-oxo-2H-chromene-3-carboxylic acid; 7-(Diethylamino)-2-oxo-2H-1-benzopyran-3-carboxylic acid; 7-(Diethylamino)coumarin-3-carboxylic acid; 7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid

登记号

• CAS号: 50995-74-9
• MDL号: MFCD00068721
• Beilstein号: 6145963
• PubChem SID: 162071951; 24862874
• PubChem CID: 659294

理论计算性质

• Acid pKa: 3.064465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.031518575
• LogD (pH = 7.4): -1.2375402
• Log P: 0.9503344
• 摩尔折射率: 71.5487 cm^3
• 极化性: 26.58453 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF: soluble; DMSO: soluble
• 熔点: 222-224 °C (dec.)(lit.); 222-224°C
• 荧光: λex 409 nm; λem 473 nm in 0.1 M Tris pH 9.0

安全信息

• 保存注意事项: Irritant/Light Sensitive/Moisture Sensitive/Store under Argon
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (HPCE); 95%
• 适用性: suitable for fluorescence
• 产品线: BioReagent
• Empirical Formula (Hill Notation): C14H15NO4

详细说明

Sigma Aldrich - 36799

Other Notes
Fluorescent label for amine modification and protein conjugation1