3,5-dinitrobenzene-1,2-diol

• ChemBase编号: 1866
• 分子式: C6H4N2O6
• 平均质量: 200.10576
• 单一同位素质量: 200.00693586
• SMILES: Oc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
• InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dinitrobenzene-1,2-diol
• IUPAC传统名: 3,5-dinitrocatechol
• 别名: OR-486; 3,5-Dinitrocatechol; 3,5-Dinitrocatechol; 3,5-Dinitro-1,2-benzenediol

登记号

• CAS号: 7659-29-2
• MDL号: MFCD00069263
• PubChem SID: 24278158; 46507481; 160965321
• PubChem CID: 3870203

理论计算性质

JChem

• LogD (pH = 7.4): -0.6262856
• Log P: 1.2460835
• 摩尔折射率: 44.6692 cm^3
• 极化性: 15.65291 Å^3
• 极化表面积: 132.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 4.3849277
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.16443656

ALOGPS 2.1

• Log P: 1.71
• LOG S: -2.52
• 溶解度: 6.05e-01 g/l

分子性质

理化性质

• 溶解度: 0.1 M HCl: slightly soluble; 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble2.8 mg/mL; aqueous buffer pH > 5: soluble; DMSO: soluble; ethanol: soluble; H2O: slightly soluble0.17 mg/mL
• 外观: yellow solid

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: CZ8947010
• 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

药理学性质

• 相关基因信息: human ... COMT(1312)

详细说明

MP Biomedicals - 02153723

Catechol O-methyl transferase (COMT) inhibitor.

DrugBank - DB02105

Drug information: experimental

Sigma Aldrich - D131

Application
Chelating reagent used in a sensitive (μM) assay for vanadium.1
Biochem/physiol Actions
Selective inhibitor of catechol O-methyl transferase (COMT); penetrates the blood brain barrier and is useful both orally and parenteraly in experiments where inhibition of COMT in the central nervous system is required.
Caution
Photosensitive
Quality
Solutions may be stored for several days at 4 °C.