7-(diethylamino)-3-(1H-imidazole-1-carbonyl)-2H-chromen-2-one

• ChemBase编号: 156534
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: CCN(CC)c1ccc2cc(c(=O)oc2c1)C(=O)n1ccnc1
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)n1cncc1)CC
• InChI: InChI=1S/C17H17N3O3/c1-3-19(4-2)13-6-5-12-9-14(17(22)23-15(12)10-13)16(21)20-8-7-18-11-20/h5-11H,3-4H2,1-2H3
• InChIKey: HFXKNJHVXQURHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(diethylamino)-3-(1H-imidazole-1-carbonyl)-2H-chromen-2-one
• IUPAC传统名: 7-(diethylamino)-3-(imidazole-1-carbonyl)chromen-2-one
• 别名: 1-[7-(Diethylamino)-3-coumarinylcarbonyl]imidazole; 7-(Diethylamino)coumarin-3-carboxylic imidazolide

登记号

• CAS号: 261943-47-9
• MDL号: MFCD04974573
• Beilstein号: 8632400
• PubChem SID: 162250671; 24888742
• PubChem CID: 5083976

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5706959
• LogD (pH = 7.4): 1.5899425
• Log P: 1.590193
• 摩尔折射率: 87.1881 cm^3
• 极化性: 32.513016 Å^3
• 极化表面积: 64.43 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

• 荧光: λex 385 nm; λem 574 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

产品相关信息

• 纯度: ≥97.0% (N)
• 级别: purum
• Empirical Formula (Hill Notation): C17H17N3O3

详细说明

Sigma Aldrich - 87824

Other Notes
Reagent for the mild fluorescent labeling of hydroxy compounds1