6-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}hexanoic acid; 6-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-ylformamido}hexanoic acid

• ChemBase编号: 155855
• 分子式: C54H46N2O16
• 平均质量: 978.94684
• 单一同位素质量: 978.2847334
• SMILES: c1cc2c(cc1C(=O)NCCCCCC(=O)O)C1(c3ccc(cc3Oc3c1ccc(c3)O)O)OC2=O.c1cc2c(cc1C(=O)NCCCCCC(=O)O)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O
• Canonical SMILES: OC(=O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)O)O.OC(=O)CCCCCNC(=O)c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O
• InChI: InChI=1S/2C27H23NO8/c29-16-6-9-20-22(13-16)35-23-14-17(30)7-10-21(23)27(20)19-8-5-15(12-18(19)26(34)36-27)25(33)28-11-3-1-2-4-24(31)32;29-16-6-9-19-22(13-16)35-23-14-17(30)7-10-20(23)27(19)21-12-15(5-8-18(21)26(34)36-27)25(33)28-11-3-1-2-4-24(31)32/h2*5-10,12-14,29-30H,1-4,11H2,(H,28,33)(H,31,32)
• InChIKey: WEJBWDKWIFHWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}hexanoic acid; 6-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-ylformamido}hexanoic acid
• IUPAC传统名: 6-{3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}hexanoic acid; 6-{3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-ylformamido}hexanoic acid
• 别名: 2-甲基丙酸; 异丁酸; Fluorescein-5(6)-carboxamidocaproic acid; 6-[Fluorescein-5(6)-carboxamido]hexanoic acid; U - Isobutyric acid

登记号

• CAS号: 79-31-2; 265981-56-4
• PubChem SID: 162249993
• PubChem CID: 71312231

理论计算性质

• Acid pKa: 3.9934871
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.3314502
• LogD (pH = 7.4): 0.6641988
• Log P: 3.8474538
• 摩尔折射率: 129.9362 cm^3
• 极化性: 48.865536 Å^3
• 极化表面积: 142.39 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF: soluble; DMSO: soluble
• 荧光: λex 491 nm; λem 515 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90% (HPCE)
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C27H23NO8