7',19'-dihydroxy-3H-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.03,12.04,9.017,22]docosane]-1'(22'),3',5',7',9',11',14',16',18',20'-decaen-3-one

• ChemBase编号: 155986
• 分子式: C28H16O5
• 平均质量: 432.42364
• 单一同位素质量: 432.09977361
• SMILES: c1ccc2c(c1)C(=O)OC12c2ccc3cc(ccc3c2Oc2c1ccc1c2ccc(c1)O)O
• Canonical SMILES: Oc1ccc2c(c1)ccc1c2Oc2c3ccc(cc3ccc2C21OC(=O)c1c2cccc1)O
• InChI: InChI=1S/C28H16O5/c29-17-7-9-19-15(13-17)5-11-23-25(19)32-26-20-10-8-18(30)14-16(20)6-12-24(26)28(23)22-4-2-1-3-21(22)27(31)33-28/h1-14,29-30H
• InChIKey: IXQIUDNVFVTQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7',19'-dihydroxy-3H-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosane]-1'(22'),3',5',7',9',11',14',16',18',20'-decaen-3-one
• IUPAC传统名: 7',19'-dihydroxy-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosane]-1'(22'),3',5',7',9',11',14',16',18',20'-decaen-3-one
• 别名: Naphthofluorescein

登记号

• CAS号: 61419-02-1
• MDL号: MFCD00329026
• Beilstein号: 61335
• PubChem SID: 162250124; 24886081
• PubChem CID: 3124834

理论计算性质

• Acid pKa: 9.445612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.859247
• LogD (pH = 7.4): 5.8554187
• Log P: 5.8592963
• 摩尔折射率: 124.1205 cm^3
• 极化性: 49.450375 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF: soluble; DMSO: soluble; H2O: soluble (pH ≥ 8)
• 熔点: 189 °C (dec.)(lit.)
• pKa: 7.6
• 荧光: λex 594 nm; λem 663 nm in 0.1 M Tris pH 9.0

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 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: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C28H16O5
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - 70420

Application
suitable as pH-indicator
Other Notes
Reference standard. Long-wavelength pH-dependent spectra1