benzyl(methyl)(prop-2-yn-1-yl)amine

• ChemBase编号: 1402
• 分子式: C11H13N
• 平均质量: 159.22762
• 单一同位素质量: 159.10479942
• SMILES: N(Cc1ccccc1)(CC#C)C
• Canonical SMILES: CN(Cc1ccccc1)CC#C
• InChI: InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
• InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(methyl)(prop-2-yn-1-yl)amine
• IUPAC传统名: pargyline
• 商标名: Eudatin; Eutonyl; Eutonyl-ten; Lopac-P-8013; Supirdyl
• 别名: 优降宁; N-甲基-N-炔丙基苄胺; N-METHYL-N-PROPARGYLBENZYLAMINE; Pargyline; N-Methyl-N-propargylbenzylamine; Benzyl-methyl-2-propinylamin; Methylbenzylpropynylamine; Methylbenzylpropynylamine hydrochloride; N-Benzyl-N-methyl-2-propynylamine hydrochloride; N-Benzyl-N-methyl-2-propyn-1-amine; N-Benzyl-N-methyl-2-propynylamine; N-Methyl-N-2-propynylbenzylamine; Paragyline; Pargylamine; Pargylin; Pargyline chloride; Pargyline hydrochloride; Pargyline; benzyl(methyl)(prop-2-yn-1-yl)amine

登记号

• CAS号: 555-57-7
• EC号: 209-101-6
• MDL号: MFCD00008576
• PubChem SID: 160964862; 46507368; 24897164
• PubChem CID: 4688

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.4371948
• LogD (pH = 7.4): 1.3357589
• Log P: 2.1427257
• 摩尔折射率: 52.1809 cm^3
• 极化性: 20.026718 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.05
• LOG S: -3.2
• 溶解度: 9.98e-02 g/l

分子性质

理化性质

• 熔点: 160 - 163°C
• 沸点: 86-88 °C/4 mmHg(lit.)
• 闪点: 183.2 °F; 84 °C
• 密度: 0.944 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.522(lit.)
• 疏水性(logP): 2.576

安全信息

• RTECS编号: DP6475000
• 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: 2810
• 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
• 危险公开号: 23/24/25-36/37/38; R:22
• 安全公开号: 26-36/37/39-45; S:36/37/39
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H315-H319-H331-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

产品相关信息

• 纯度: 95%; 97%
• 线性分子式: C6H5CH2N(CH3)CH2C≡CH

详细说明

MP Biomedicals - 05209406

MP Biomedicals Rare Chemical collection

DrugBank - DB01626

• Drug Groups: approved
• Description: A monoamine oxidase inhibitor with antihypertensive properties. [PubChem]
• Indication: For the treatment of moderate to severe hypertension.
• Pharmacology: Pargyline is a monoamine oxidase B (MAO-B) inhibitor with antihypertensive properties. Patients taking pargyline must avoid concurrent consumption of tyramine-containing foods such as bleu cheese and beer, as this can lead to a hypertensive crisis.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia

Sigma Aldrich - M74253

包装
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M74253.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.