octadecyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate

• ChemBase编号: 156678
• 分子式: C28H42O5
• 平均质量: 458.63008
• 单一同位素质量: 458.30322444
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1cc2ccc(cc2oc1=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C28H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-32-27(30)25-21-23-18-19-24(29)22-26(23)33-28(25)31/h18-19,21-22,29H,2-17,20H2,1H3
• InChIKey: ZHFQNJNEJMBTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: octadecyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate
• IUPAC传统名: octadecyl 7-hydroxy-2-oxochromene-3-carboxylate
• 别名: 7-Hydroxycoumarin-3-carboxylic acid octadecyl ester; Umbelliferone-3-carboxylic acid octadecyl ester; Octadecyl 7-hydroxycoumarin-3-carboxylate

登记号

• MDL号: MFCD00037567
• PubChem SID: 162250815; 24879224
• PubChem CID: 6015157

理论计算性质

• Acid pKa: 7.672162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 8.991232
• LogD (pH = 7.4): 8.809684
• Log P: 8.994125
• 摩尔折射率: 132.6605 cm^3
• 极化性: 52.054657 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: alcohols: soluble; DMF: soluble; DMSO: soluble
• 熔点: 114-116 °C(lit.)
• 荧光: λex 390 nm; λem 445 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (TLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C28H42O5