7-ethoxy-2-oxo-2H-chromene-3-carbonitrile

• ChemBase编号: 153805
• 分子式: C12H9NO3
• 平均质量: 215.20476
• 单一同位素质量: 215.05824315
• SMILES: CCOc1ccc2cc(c(=O)oc2c1)C#N
• Canonical SMILES: CCOc1ccc2c(c1)oc(=O)c(c2)C#N
• InChI: InChI=1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3
• InChIKey: YAFGHMIAFYQSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethoxy-2-oxo-2H-chromene-3-carbonitrile
• IUPAC传统名: 7-ethoxy-2-oxochromene-3-carbonitrile
• 别名: 3-Cyano-7-ethoxycoumarin; 7-Ethoxy-2-oxo-2H-chroMene-3-carbonitrile

登记号

• CAS号: 117620-77-6
• MDL号: MFCD00467359
• PubChem SID: 24724658; 162247944; 24724435
• PubChem CID: 164045

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7943549
• LogD (pH = 7.4): 1.7943549
• Log P: 1.7943549
• 摩尔折射率: 57.814 cm^3
• 极化性: 21.75731 Å^3
• 极化表面积: 59.32 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: DMSO: soluble
• 外观: yellow to orange
• 荧光: λem 411 nm (+/- 4nm)

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90% (at 254 nm, HPLC); ≥97% (HPLC); 97%
• 简要说明: Light sensitive
• Empirical Formula (Hill Notation): C12H9NO3

详细说明

Sigma Aldrich - C2612

Biochem/physiol Actions
Fluorescent probe useful in microsomal dealkylase studies. Typical drug-drug interactions resulting from enzyme inhibition.

Sigma Aldrich - UC455

Application
Fluorescent CYP1A1 &1A2 substrate.
Biochem/physiol Actions
Fluorescent probe useful in microsomal dealkylase studies. Typical drug-drug interactions resulting from enzyme inhibition.