2-phenylethan-1-amine

• ChemBase编号: 3928
• 分子式: C8H11N
• 平均质量: 121.17964
• 单一同位素质量: 121.08914936
• SMILES: NCCc1ccccc1
• Canonical SMILES: NCCc1ccccc1
• InChI: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
• InChIKey: BHHGXPLMPWCGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenylethan-1-amine
• IUPAC传统名: 2-phenylethylamine
• 别名: β-苯乙胺; 2-苯基乙胺; 2-苯乙胺; 2-苯乙胺; 苯乙胺; 2-苯基乙胺; 2-Phenethylamine; 2-Phenethylamine; Phenethylamine; 2-Phenylethylamine; 2-Phenylethanamine; 2-phenylethylamine; β-phenylethylamine; 1-amino-2-phenylethane; Phenethylamine; Phenethylamine; (2-Aminoethyl)benzene; 2-Phenylethylamine

登记号

• CAS号: 64-04-0; 51-63-8
• EC号: 200-574-4
• MDL号: MFCD00008184
• Beilstein号: 507488
• 默克索引号: 147225
• PubChem SID: 24847881; 24854450; 46507825; 24865438; 24901561; 160967363; 24865867
• PubChem CID: 448751; 1001
• CHEBI ID: 18397
• CHEMBL: 610
• Chemspider ID: 13856352
• FEMA编号: 3220
• IUPHAR配体索引: 2144
• 美国药典/FDA物质标识码: 327C7L2BXQ
• 维基百科标题: Phenethylamine
• 欧洲委员会编号: 708
• Flavis Number: 11.006

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.6221586
• LogD (pH = 7.4): -0.9164991
• Log P: 1.3876754
• 摩尔折射率: 39.2864 cm^3
• 极化性: 15.517892 Å^3
• 极化表面积: 26.02 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: -1.44
• LOG S: -3.31
• 溶解度: 7.80e-02 g/l

分子性质

理化性质

• 外观: clear, colorless liquid
• 熔点: -60°C
• 沸点: 195°C (383°F); 197-200 °C(lit.); 199-202 °C; 200-202°C
• 闪点: 177.8 °F; 81 °C; 81°C(178°F)
• 密度: 0.962 g/mL at 20 °C(lit.); 0.964
• 折射率: 1.5335; n20/D 1.533(lit.); n20/D 1.534
• 蒸汽密度: 4.18 (vs air)
• 感官: vanilla; fishy

安全信息

• 保存注意事项: Air Sensitive; IRRITANT
• RTECS编号: SG8750000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 2922; UN2922
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 22-34
• 安全公开号: 26-36/37/39-45
• TSCA收录: false; 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H314; H301-H314-H318-H227
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P301 + P310-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2
• 保存温度: 2-8°C

药理学性质

• 给药途径: Oral
• 半衰期: ~5-10 minutes
• 代谢: MAO-A, MAO-B, ALDH, DBH, CYP2D6
• 法定药品分级: Uncontrolled
• 相关基因信息: human ... AOC3(8639)mouse ... Aoc3(11754)rat ... Htr2a(29595)

产品相关信息

• 纯度: ≥99%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); 95+%; 98%; 99%
• 级别: analytical standard; Kosher; NI; purum
• 有效期: (limited shelf life, expiry date on the label)
• 提纯方法: glass distillation; redistillation
• 线性分子式: C6H5CH2CH2NH2

详细说明

DrugBank - DB04325

Drug information: experimental

Sigma Aldrich - P2641

Preparation Note
再蒸馏

Sigma Aldrich - 241008

包装
50 mL in Sure/Seal™
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 241008.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 128945

包装
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 407267

包装
100, 800 mL in Sure/Seal™

参考文献

• N-Acyl-derivatives are cyclized by a variety of reagents, e.g. P₂O₅, POCl₃, PCl₅, etc., to derivatives of isoquinoline, in the Bischler-Napieralski synthesis. For a review, see: Org. React., 6, 74 (1951). Similarly, imines can be cyclized to derivatives of tetrahydroisoquinoline in the Pictet-Spengler synthesis. Reviews: Org. React., 6, 151 (1951); Adv. Het. Chem., 3, 79 (1964); Heterocycles, 3, 223 (1975); 39, 903 (1994).