2-(1H-indol-3-yl)acetonitrile

• ChemBase编号: 74538
• 分子式: C10H8N2
• 平均质量: 156.18392
• 单一同位素质量: 156.06874827
• SMILES: [nH]1c2c(cccc2)c(c1)CC#N
• Canonical SMILES: N#CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
• InChIKey: DMCPFOBLJMLSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)acetonitrile
• IUPAC传统名: indole-3-acetonitrile
• 别名: 吲哚-3-乙腈; 3-吲哚乙腈; 吲哚-3-乙腈; 3-(Cyanomethyl)-1H-indole; (1H-Indol-3-yl)acetonitrile; β-Indolylacetonitrile; (3-Indolyl)acetonitrile; INDOLE-3-ACETONITRILE; 2-(1H-indol-3-yl)acetonitrile; 3-(Cyanomethyl)indole; IAN; Indolylacetonitrile; NSC 523272; 3-Indoleacetonitrile; 3-INDOLEACETONITRILE; Indolyl-3-acetonitrile; Indole-3-acetonitrile

登记号

• CAS号: 771-51-7
• EC号: 212-232-1
• MDL号: MFCD00005628
• Beilstein号: 125488
• PubChem SID: 24847904; 24880661; 162039457
• PubChem CID: 351795

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.767705
• LogD (pH = 7.4): 1.767705
• Log P: 1.767705
• 摩尔折射率: 47.4314 cm^3
• 极化性: 19.11225 Å^3
• 极化表面积: 39.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.252795

分子性质

理化性质

• 熔点: 33-36 °C; 33-36 °C(lit.); 35 - 37°C; 35-37°C; 35-37°C
• 沸点: 157-160 °C/0.2 mmHg(lit.); 157-160°C @ 0.2mm; 157-160°C/0.2mm; 158-160°C/0.1mm
• 闪点: > 110°C; 112 °C; 206°C(402°F); 233.6 °F
• 疏水性(logP): 1.554

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Toxic/Harmful/Keep Cold
• RTECS编号: AM0700000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN3439
• 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): III
• 危险公开号: 20/21/22
• 安全公开号: 36/37
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332; H331-H302-H312
• GHS警示性声明: P261-P280-P302+P352-P321-P405-P501A; P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96.0% (GC); 95%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C10H8N2
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02102039

Crystalline
Natural plant growth hormone.

MP Biomedicals - 05213584

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129453

包装
5, 25 g in glass bottle
Application
Reactant for preparation of:
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Histone deacetylase inhibitors2
• Potential kinase inhibitors3
• Kv7/KCNQ potassium channel activators4
• Kinesin-Specific MKLP-2 Inhibitor5
• Pesticides6
• Potential PET cancer imaging agents7
• Agonists of the Farnesoid X Receptor (FXR) as atherosclerosis treatment8
• Butyrylcholinesterase inhibitors9
• Necroptosis inhibitors10

Sigma Aldrich - 57280

Other Notes
植物促生长剂。在烟草愈伤组织中促进愈伤组织生长与芽形成11
Application
Reactant for preparation of:
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Histone deacetylase inhibitors2
• Potential kinase inhibitors3
• Kv7/KCNQ potassium channel activators4
• Kinesin-Specific MKLP-2 Inhibitor5
• Pesticides6
• Potential PET cancer imaging agents7
• Agonists of the Farnesoid X Receptor (FXR) as atherosclerosis treatment8
• Butyrylcholinesterase inhibitors9
• Necroptosis inhibitors10