5-butylpyridine-2-carboxylic acid

• ChemBase编号: 102892
• 分子式: C10H13NO2
• 平均质量: 179.21572
• 单一同位素质量: 179.09462866
• SMILES: CCCCc1cnc(cc1)C(=O)O
• Canonical SMILES: CCCCc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
• InChIKey: DGMPVYSXXIOGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butylpyridine-2-carboxylic acid
• IUPAC传统名: fusaric acid; 5-butylpyridine-2-carboxylic acid
• 别名: 5-Butylpicolinic acid; 5-Butylpyridine-2-carboxylic acid; FUSARIC ACID; Fusaric acid

登记号

• CAS号: 536-69-6
• EC号: 208-643-0
• MDL号: MFCD00006298
• Beilstein号: 125804
• PubChem SID: 24278183; 162089084
• PubChem CID: 3442

理论计算性质

• Acid pKa: 1.1307683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9394941
• LogD (pH = 7.4): -0.32356936
• Log P: 1.0963559
• 摩尔折射率: 49.6295 cm^3
• 极化性: 19.055037 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: soluble50 mg/mL, clear, faintly yellow
• 熔点: 96-100 °C

安全信息

• 保存条件: 0°C
• RTECS编号: US5625000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; R:22
• 安全公开号: S:36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... DBH(1621)
• 生物活性机理: Dopamine b-hydroxylase inhibitor

产品相关信息

• 纯度: ≥99.0% (TLC)
• 生物来源: from Gibberella fujikuroi; Isol. from Fusarium lycopersici, Fusarium oxysporum, Fusarium vasinfectum and Gibberella fujikuroi
• 应用领域: Antihypertensive; Plant growth inhibitor and insecticide
• Empirical Formula (Hill Notation): C10H13NO2

详细说明

MP Biomedicals - 02105005

From Gibberella fujikuroi
Crystalline

Sigma Aldrich - F6513

Biochem/physiol Actions
Dopamine β-hydroxylase inhibitor.
包装
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 48205

Other Notes
Inhibits dopamine β-hydroxylase activity1

参考文献

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• Waldner, A. , Synth. Commun. , 1989, 19 , 2371, (synth, pmr)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press , 1993, 841, (Fusaric acid)
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• Lewis, R.J. , Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold , 1992, BSI000