2-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid

• ChemBase编号: 5513
• 分子式: C13H10N2O3
• 平均质量: 242.2301
• 单一同位素质量: 242.06914219
• SMILES: c1(c(cccc1)C(=O)O)/N=N/c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)/N=N/c1ccccc1C(=O)O
• InChI: InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+
• InChIKey: DWQOTEPNRWVUDA-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid; 2-[2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid
• IUPAC传统名: 2-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid; 2-[2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid
• 别名: 2-(对羟基苯偶氮)苯甲酸; 2-(4′-羟基苯偶氮)苯甲酸; 4′-羟基偶氮苯-2-羧酸; 2-(4-羟基苯唑)苯甲酸; HABA; HBABA; 2-(4′-Hydroxybenzeneazo)benzoic acid; 4′-Hydroxyazobenzene-2-carboxylic acid; 2-(4-Hydroxyphenylazo)benzoic acid; 2-(4-Hydroxyphenylazo)benzoic acid; 2-(4'-Hydroxybenzeneazo)benzoic acid; 4'-Hydroxyazobenzene-2-carboxylic acid; HABA; 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID; 2-(4-Hydroxyphenylazo)benzoic acid

登记号

• CAS号: 1634-82-8
• EC号: 216-655-2
• MDL号: MFCD00002428; MFCD00063627
• Beilstein号: 1842696
• PubChem SID: 24895669; 24845972; 99444351; 24878992; 24878994; 160968941
• PubChem CID: 5357439

理论计算性质

JChem

• Acid pKa: 3.361617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6077018
• LogD (pH = 7.4): 0.28046763
• Log P: 3.7331572
• 摩尔折射率: 69.6141 cm^3
• 极化性: 24.512234 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.67
• LOG S: -3.46
• 溶解度: 8.41e-02 g/l

分子性质

理化性质

• 溶解度: ethanol: soluble20 mg/mL, clear
• 熔点: 204-208 °C; 204-208 °C(lit.); 204-208°C; 205-207°C

安全信息

• 保存条件: 0°C
• 保存注意事项: Irritant
• 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; 26-37
• TSCA收录: 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98% (TLC); ≥98.0% (HPLC/T); ≥99.5%; ≥99.5% (HPLC); 98+%
• 级别: matrix substance for MALDI-MS; puriss. p.a.
• 燃烧残渣: ≤0.1%
• 痕量阳离子: Ag: ≤1.0 mg/kg; Al: ≤1.0 mg/kg; B: ≤1.0 mg/kg; Ba: ≤1.0 mg/kg; Be: ≤1.0 mg/kg; Bi: ≤1.0 mg/kg; Ca: ≤1.0 mg/kg; Ca: ≤10 mg/kg; Cd: ≤1.0 mg/kg; Cd: ≤5 mg/kg; Co: ≤1.0 mg/kg; Co: ≤5 mg/kg; Cr: ≤1.0 mg/kg; Cr: ≤5 mg/kg; Cu: ≤1.0 mg/kg; Cu: ≤5 mg/kg; Fe: ≤1.0 mg/kg; Fe: ≤50 mg/kg; Ge: ≤1.0 mg/kg; K: ≤5 mg/kg; K: ≤50 mg/kg; Li: ≤1.0 mg/kg; Mg: ≤1.0 mg/kg; Mg: ≤5 mg/kg; Mn: ≤1.0 mg/kg; Mn: ≤5 mg/kg; Na: ≤100 mg/kg; Na: ≤5 mg/kg; Ni: ≤1.0 mg/kg; Ni: ≤5 mg/kg; Pb: ≤1.0 mg/kg; Pb: ≤5 mg/kg; Sn: ≤1.0 mg/kg; Sr: ≤1.0 mg/kg; Tl: ≤1.0 mg/kg; Zn: ≤1.0 mg/kg; Zn: ≤5 mg/kg
• 适用分析物: glycans; peptides; polymers; proteins
• abs.: absorption/337 nm ≥2000 (mol. absorption)
• 线性分子式: HOC6H4N=NC6H4CO2H

详细说明

MP Biomedicals - 02101912

Crystalline
Indicator used in determination of serum albumin.

DrugBank - DB07880

Drug information: experimental

Sigma Aldrich - H5126

包装
1, 5, 25 g in glass bottle

Sigma Aldrich - 54791

Other Notes
根据文献报道，可用于血清白蛋白的测定1,2