7-chloro-2,1,3-benzoxadiazole-4-sulfonic acid amine

• ChemBase编号: 103019
• 分子式: C6H6ClN3O4S
• 平均质量: 251.64754
• 单一同位素质量: 250.97675437
• SMILES: N.OS(=O)(=O)c1ccc(Cl)c2nonc12
• Canonical SMILES: Clc1ccc(c2c1non2)S(=O)(=O)O.N
• InChI: InChI=1S/C6H3ClN2O4S.H3N/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6;/h1-2H,(H,10,11,12);1H3
• InChIKey: QFHXPBLOMHGYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2,1,3-benzoxadiazole-4-sulfonic acid amine
• IUPAC传统名: 7-chloro-2,1,3-benzoxadiazole-4-sulfonic acid amine
• 别名: 4-氯-7-磺酸苯并-2-氧杂-1,3-二唑 铵盐; 7-氯-2,1,3-苯并二唑-4-磺酸 铵盐; 7-氯-4-苯并呋咱磺酸 铵盐; SBF-氯化物; 4-氯-7-磺酸苯并呋咱 铵盐; 4-Chloro-7-sulfobenzofurazan ammonium salt; SBF-Cl; 7-Chloro-4-sulfobenz-2-oxa-1,3-diazole; 4-Chloro-7-sulfobenzofurazan ammonium salt; 4-Chloro-7-sulfobenz-2-oxa-1,3-diazole ammonium salt; 7-Chloro-2,1,3-benzoxadiazole-4-sulfonic acid ammonium salt; 7-Chloro-4-benzofurazansulfonic acid ammonium salt; AMMONIUM 4-CHLORO-7-SULFOBENZOFURAZAN; SBF-Chloride

登记号

• CAS号: 81377-14-2
• MDL号: MFCD00038995
• Beilstein号: 5200152
• PubChem SID: 24892366; 24855993; 162090599
• PubChem CID: 14298940

理论计算性质

• Acid pKa: -2.9168935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2681785
• LogD (pH = 7.4): -1.2681789
• Log P: 1.1082199
• 摩尔折射率: 47.5621 cm^3
• 极化性: 19.704582 Å^3
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >300 °C(lit.)
• 荧光: λex 360 nm; λem 410 nm (pH 8.5); λex 383 nm; λem 525 nm in 0.1 M borate pH 9.0 (after derivatization with glutathione); λex 383 nm; λem 528 nm ((Reaction product))

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

• 纯度: ≥99.0% (TLC); 97%
• 级别: for fluorescence
• 线性分子式: C6H3ClN2O4S · NH3

详细说明

MP Biomedicals - 02150371

Fluorescent probe specific for thiol groups, reportedly superior to NBD-Cl.
Non-mutagenic.

Sigma Aldrich - 26375

Other Notes
For the specific fluorescent determination of thiols1

参考文献

• Andrews, J.L., et al., Arch. Biochem. Biophys., 214: 386, (1982).