5-nitro-1H-indole

• ChemBase编号: 10479
• 分子式: C8H6N2O2
• 平均质量: 162.14544
• 单一同位素质量: 162.04292744
• SMILES: O=[N+]([O-])c1cc2c(cc1)[nH]cc2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H
• InChIKey: OZFPSOBLQZPIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-nitro-1H-indole
• IUPAC传统名: indole, 5-nitro
• 别名: 5-硝基吲哚; NSC 520594; 5-Nitroindole; 5-Nitroindole; 5-nitro-1H-indole; 5-Nitro-1H-indole

登记号

• CAS号: 241482-33-7; 6146-52-7
• EC号: 228-153-0
• MDL号: MFCD00005673
• Beilstein号: 383777
• PubChem SID: 24897523; 24886550; 160973786
• PubChem CID: 22523

理论计算性质

• Acid pKa: 15.254286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.011992
• LogD (pH = 7.4): 2.011992
• Log P: 2.011992
• 摩尔折射率: 43.465 cm^3
• 极化性: 17.38612 Å^3
• 极化表面积: 58.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow-Green Cyrstalline Solid
• 熔点: 137-138.5°C; 139-143°C; 139-143°C; 140-142 °C; 140-142 °C(lit.); 141 - 142°C; 141-142°C
• 闪点: >110°C
• 疏水性(logP): 2.235

安全信息

• 保存条件: 0°C
• 保存注意事项: Harmful/Mutagenic/Light Sensitive/Store under Argon/Keep Cold; IRRITANT, IRRITANT-HARMFUL
• RTECS编号: NM1168200
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-41; 43-68
• 安全公开号: 24-36/37; 26-39
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H318; H341-H317
• GHS警示性声明: P261-P280-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ~99%; ≥97.0% (TLC); 95%; 97%; 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C8H6N2O2

详细说明

MP Biomedicals - 02199329

Purity: ~ 99%
Light yellow needle crystals. This is a possible mutagen. Also, possible risk of irreversible effects.

MP Biomedicals - 05204467

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N17602

包装
25 g in poly bottle
5 g in glass bottle
Application
Reactant for preparation of:
• Pharmaceutically active 2-oxo-1-pyrrolidine analogues1
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators2
• Protein Kinase Inhibitors and antiproliferative agents3
• Positive Allosteric Modulators of Metabotropic Glutamate Receptor 4 (mGlu4)4
• Antifungal agents5
• Cannabinoid receptor type 1 (CB1) antagonists6
• Potential anticancer agents7
• Potential antivascular agents8
• Selective Anti-leukemic agents9
• Anti human immunodeficiency virus subtype 1 (HIV-1) agents10

Sigma Aldrich - 73415

Application
Reactant for preparation of:
• Pharmaceutically active 2-oxo-1-pyrrolidine analogues1
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators2
• Protein Kinase Inhibitors and antiproliferative agents3
• Positive Allosteric Modulators of Metabotropic Glutamate Receptor 4 (mGlu4)4
• Antifungal agents5
• Cannabinoid receptor type 1 (CB1) antagonists6
• Potential anticancer agents7
• Potential antivascular agents8
• Selective Anti-leukemic agents9
• Anti human immunodeficiency virus subtype 1 (HIV-1) agents10