2-(3,4-dihydroxyphenyl)acetic acid

• ChemBase编号: 1476
• 分子式: C8H8O4
• 平均质量: 168.14672
• 单一同位素质量: 168.04225874
• SMILES: c1(cc(c(cc1)O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
• InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydroxyphenyl)acetic acid
• IUPAC传统名: 3,4 dihydroxyphenylacetic acid
• 别名: 高原儿茶酸; 3,4-二羟基苯乙酸; DOPAC; Homoprotocatechuic acid; 3,4-DIHYDROXYPHENYLACETIC ACID; 3,4-Dihydroxyphenylacetic acid; 3,4-Dihydroxybenzeneacetic Acid; (3,4-Dihydroxyphenyl)acetic Acid; Ba 2773; Dihydroxyphenylacetic Acid; Dopacetic Acid; 2-(3,4-Dihydroxyphenyl)Acetic Acid

登记号

• CAS号: 102-32-9
• EC号: 203-024-1
• MDL号: MFCD00004338
• Beilstein号: 2211017
• PubChem SID: 160964935; 46507886; 24888293
• PubChem CID: 547
• CHEBI ID: 41941
• CHEMBL: 1284
• Chemspider ID: 532
• DrugBank ID: DB01702
• 医学主题词(MeSH): 3,4-Dihydroxyphenylacetic+Acid
• 维基百科标题: 3,4-Dihydroxyphenylacetic_acid

理论计算性质

JChem

• Acid pKa: 3.6084359
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.88342446
• LogD (pH = 7.4): -2.3416903
• Log P: 1.0038635
• 摩尔折射率: 41.3274 cm^3
• 极化性: 15.808369 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.93
• LOG S: -1.37
• 溶解度: 7.23e+00 g/l

分子性质

理化性质

• 熔点: 127- 130°C; 127-130 °C(lit.); 128-130°C; 128-132 °C
• 疏水性(logP): 0.98 [SANGSTER (1994)]

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: AH0590000
• 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: 否
• 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: ≥98.0% (T); 97%; 98%; 98+%
• 级别: purum
• 线性分子式: (HO)2C6H3CH2CO2H

详细说明

MP Biomedicals - 02101568

Free Acid
Purity: 98% (NaOH Titration)
White to off-white crystals.

MP Biomedicals - 05214576

MP Biomedicals Rare Chemical collection

DrugBank - DB01702

• Drug Groups: experimental
• Description: A deaminated metabolite of levodopa. [PubChem]

Sigma Aldrich - 850217

包装
1, 5 g in glass bottle

Toronto Research Chemicals - D454250

3,4-Dihydroxyphenylacetic Acid is a metabolite of Dopamine (D533782).

参考文献

• Johnson, S. et al.: J. Physiol., 450, 455 (1992)
• Kolesnikov, Y. et al.: Eur. J. Pharmacol., 296, 17 (1992)
• Leshner, A. et al.: Science, 278, 45 (1992)
• Li, J. et al.: Acta Pharmacol. Sin., 20, 375 (1992)
• Gibson, D. et al.: Brain Res., 952, 71 (1992)
• V