4-(1H-indol-3-yl)butanoic acid

• ChemBase编号: 2460
• 分子式: C12H13NO2
• 平均质量: 203.23712
• 单一同位素质量: 203.09462866
• SMILES: [nH]1cc(c2ccccc12)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
• InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)butanoic acid
• IUPAC传统名: indole 3-butyric acid; 3-indolebutyric acid
• 别名: 4-(3-吲哚基)丁酸; 4-(吲哚-3-基)丁酸; 吲哚-3-丁酸; 3-吲哚丁酸; Indole-3-butyric acid; 4-(3-Indolyl)butyric acid; 4-(1H-Indol-3-yl)butyric acid; 4-(1H-Indol-3-yl)butanoic acid; Indole-3-Butyric Acid; Indolebutyric acid; Hormodin; 4-(Indolyl)butyric acid; 3-Indolebutyric Acid; Indole-3-butyric acid; IBA; 3-Indolebutyric acid(IBA); 3-indolebutyric acid; 4-(3-Indolyl)butanoic acid; 3-Indolebutyric acid; 1H-Indole-3-butanoic Acid; 3-Indolyl-γ-butyric acid; 3-Indolylbutyric Αcid; 4-(1H-Indol-3-yl)butanoic Αcid; 4-(1H-Indol-3-yl)butyric Αcid; 4-(3-Indolyl)butanoic Αcid; 4-(Indol-3-yl)butyric Αcid; Clonex; Oxyberon; Rootex; Seradix; NSC 3130

登记号

• CAS号: 133-32-4
• EC号: 205-101-5
• MDL号: MFCD00005664
• Beilstein号: 171120
• 默克索引号: 144965
• PubChem SID: 24869054; 24896067; 160965910; 46505244; 24880671
• PubChem CID: 8617
• CHEBI ID: 33070
• CHEMBL: 582878
• Chemspider ID: 8298
• DrugBank ID: DB02740
• KEGG ID: C11284
• 维基百科标题: Indole-3-butyric_acid

理论计算性质

JChem

• Acid pKa: 4.861798
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8713305
• LogD (pH = 7.4): 0.10162935
• Log P: 2.5988934
• 摩尔折射率: 57.6541 cm^3
• 极化性: 23.4133 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.38
• LOG S: -2.76
• 溶解度: 3.56e-01 g/l

分子性质

理化性质

• 溶解度: 0.25 mg/mL at 20 oC [TOMLIN,C (1994)]; DMSO; Methanol
• 外观: Off-White Solid; white to light yellow crystals
• 熔点: 116-118°C; 121-125°C; 121-125°C; 122-125 °C; 124-125.5 °C(lit.); 124-125.5°C; 125°C
• 沸点: decomposes
• 闪点: 211.8°C
• 密度: 1.252g/cm^3
• 疏水性(logP): 2.30 [HANSCH,C ET AL. (1995)]

安全信息

• 保存条件: -20°C; 2-8°C, Protect from light; Refrigerator
• 保存注意事项: Air Sensitive; IRRITANT, MOISTURE SENSITIVE; Toxic
• RTECS编号: NL5250000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811; UN2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 25-36/37/38; R:22; R25 R36/37/38
• 安全公开号: 26-36/37-45; 26-36-45; S:36/37/39; S26 S28 S36/37/39 S38 S45
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• TSCA收录: true; 是
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (T); 98%
• 级别: PESTANAL®, analytical standard
• 成盐信息: Free Base
• 适用性: plant cell culture tested
• Empirical Formula (Hill Notation): C12H13NO2
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02102042

Plant Growth Hormone
Crystalline

DrugBank - DB02740

Drug information: experimental

Selleck Chemicals - S2253

Research Area: Metabolic Disease
Biological Activity:
3-Indolebutyric acid(IBA) is a plant hormone in the auxin family and is an ingredient in many commercial plant rooting horticultural products. For use as such, it should be dissolved in about 75% (or purer) alcohol (as IBA does not dissolve in water), until a concentration from between 10,000 ppm to 50,000 ppm is achieved - this solution should then be diluted to the required concentration using distilled water. IBA is also available as a salt, which is soluble in water. The solution should be kept in a cool, dark place for best results. [1]

Toronto Research Chemicals - I577800

Used to stimulate root formation of plant clippings. Suitable for plant cell culture tested.

Sigma Aldrich - I5386

包装
1, 5, 25 g in poly bottle
Application
Indole-3-butyric acid (IBA) is auxin-family plant hormone (phytohormone). IBA is thought to be a precursor of indole-3-acetic acid (IAA) the most abundant and the basic auxin natively occurring and functioning in plants. IAA generates the majority of auxin effects in intact plants, and is the most potent native auxin.

Sigma Aldrich - 45532

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 57310

Biochem/physiol Actions
A naturally occurring phytohormone auxin (plant growth regulator). Promotes root formation in cuttings, but does not affect ethylene levels.1

参考文献

• http://en.wikipedia.org/wiki/Indole-3-butyric_acid
• Rzepka-Plevnes, D., et al.: J. Food Agric. Environ., 5, 194 (1982)
• Handa, A., et al.: Plant Physiol., 69, 514 (1982)
• Polanco, C., et al.: Plant Sci., 162, 817 (1982)