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

• ChemBase ID: 1402
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(methyl)(prop-2-yn-1-yl)amine
• IUPAC Traditional name: pargyline
• Brand Name: Eudatin; Eutonyl; Eutonyl-ten; Lopac-P-8013; Supirdyl
• Synonyms: 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; 优降宁; N-甲基-N-炔丙基苄胺

Database IDs

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.4371948
• LogD (pH = 7.4): 1.3357589
• Log P: 2.1427257
• Molar Refractivity: 52.1809 cm^3
• Polarizability: 20.026718 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.05
• LOG S: -3.2
• Solubility (Water): 9.98e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 160 - 163°C
• Boiling Point: 86-88 °C/4 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 0.944 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.522(lit.)
• Hydrophobicity(logP): 2.576

Safety Information

• RTECS: DP6475000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38; R:22
• Safety Statements: 26-36/37/39-45; S:36/37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: 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

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H5CH2N(CH3)CH2C≡CH

DETAILS

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

Packaging
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.